From 7705cc079768a4b70fba0bb0169989b8537f2be5 Mon Sep 17 00:00:00 2001 From: smturzo Date: Wed, 1 May 2024 10:28:41 -0400 Subject: [PATCH 01/47] Adding documentation for RosettaQM --- rosetta_basics/scoring/MultiScoreFunction.md | 0 rosetta_basics/scoring/ScoreFunction.md | 3 +++ 2 files changed, 3 insertions(+) create mode 100644 rosetta_basics/scoring/MultiScoreFunction.md create mode 100644 rosetta_basics/scoring/ScoreFunction.md diff --git a/rosetta_basics/scoring/MultiScoreFunction.md b/rosetta_basics/scoring/MultiScoreFunction.md new file mode 100644 index 000000000..e69de29bb diff --git a/rosetta_basics/scoring/ScoreFunction.md b/rosetta_basics/scoring/ScoreFunction.md new file mode 100644 index 000000000..a8bf552fd --- /dev/null +++ b/rosetta_basics/scoring/ScoreFunction.md @@ -0,0 +1,3 @@ +Some hand-written text describing the ScoreFunction. +[[include:sfxn_loader_ScoreFunction_type]] +More hand-written text. From bed9fb3485fa6b7f0ba1c669d80f94688fccc6b7 Mon Sep 17 00:00:00 2001 From: smturzo Date: Thu, 2 May 2024 16:51:15 -0400 Subject: [PATCH 02/47] Writing tutorial about SFXN --- rosetta_basics/scoring/ScoreFunction.md | 38 +++++++++++++++++++++++++ 1 file changed, 38 insertions(+) diff --git a/rosetta_basics/scoring/ScoreFunction.md b/rosetta_basics/scoring/ScoreFunction.md index a8bf552fd..2aa1a3fa9 100644 --- a/rosetta_basics/scoring/ScoreFunction.md +++ b/rosetta_basics/scoring/ScoreFunction.md @@ -1,3 +1,41 @@ +# Score Function (SCOREFXNS) +Documentation created by SM Bargeen Alam Turzo (bturzo@flatironinstitute.org), Flatiron Institute on 05/02/2024 + +Note: This page documents the explanation of the ```SCOREFXNS``` in RosetttaScripts. And specifically it dives into how to set up a RosettaQM (Quantum Mechanics) Score Function. + +Also note: The ```RosettaQM``` is currently unpublished. If you use this in your project, please contact Vikram Mulligan (vmulligan@flatironinstitute.org) to list all the others of RosettaQM in your project. + +[[_TOC_]] + +## Purpose and algorithm +The Rosetta score function approximates the energy of a biomolecular conformation. The score function is generally composed of a linear combination of many energy terms (called score terms). +Each score term corresponds to some physical and/or experimental property of the biomolecule. + +The score function is generally used in many application of biomolecular proptocol in Rosetta. Use cases could be in protein structure prediction, design, conformational sampling etc. + +Therefore a score function can be used in conjunction with any existing design algorithm that uses the packer (including the [[FastDesign|FastDesignMover]] and [[PackRotamers|PackRotamersMover]] movers, or the [[fixbb]] application). +## User control + +### RosettaScripts control +The initial block of a score function in RosettaScripts looks something like this: + +```xml + + + +``` +In the above example RosettaScripts block, we define the main Score Function block as ``` ... ``` and then within this block we define the rosetta default scorefunction ref2015 with the sub-block `````` +In the ``` ``` sub-block we have the first tag ``` name ``` which is used to give this score function a name that we can use within our full protocol later on. In this case we are calling ``` r15 ```. +The next tag is the ```weights``` tag. This is important and this is where we are telling which weights file to pick. Here the ```ref2015_cart.wts``` refers to the ref2015 weights file. More weights file can be found in here +``` ``` + + +To use this term, it must be turned on by reweighting `netcharge` to a non-zero value, either in the weights file used to set up the scorefunction, or in the scorefunction definition in RosettaScripts, in PyRosetta, or in C++ code. + +This scoring term is controlled by ```.charge``` files, which define the desired charge in a pose or a sub-region of a pose defined by residue selectors. If no ```.charge``` files are provided, then the `netcharge` score term always returns a score of zero. The ```.charge``` file(s) to use can be provided to Rosetta in three ways: +- The user can provide one or more ```.charge``` files as input at the command line with the ```-netcharge_setup_file ...``` flag. The charge specifications will be applied globally, to the whole pose, whenever it is scored with the `netcharge` score term. +- The user can provide one or more ```.charge``` files when setting up a particular scorefunction in RosettaScripts (or in PyRosetta or C++ code), using the `````` tag to modify the scorefunction. The charge specification will be applied globally, to the whole pose, whenever this particular scorefunction is used. For example: + Some hand-written text describing the ScoreFunction. [[include:sfxn_loader_ScoreFunction_type]] More hand-written text. From b3a75c04465cbeaa61a89c8d5f2a92fdf42a2f55 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 11:40:11 -0400 Subject: [PATCH 03/47] Taking over GeomOpt tutorial from Noora --- .../GeometryOptimizationRosettaQM.md | 45 +++++++++++++++++++ 1 file changed, 45 insertions(+) create mode 100644 scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md new file mode 100644 index 000000000..8c1d2b1a0 --- /dev/null +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -0,0 +1,45 @@ +# Geometry Optimization using RosettaQM + +## Summary +In this tutorial, we are going to give an example of geometry optimization for a protein. + +## Tutorial +In this case, we have part of a zinc-finger protein. We want to optimize the geometry of protein: +* in proximity of zinc, with quantum mechanics, +* its neighbourhood with a lower level of theory quantum mechanics, +* and the rest of protein with Rosetta's energy field. + +
+drawing +
Figure 1.
+
+ +Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different movers and scorings will be applied for each reigon. + +Residue selectors ae used to specify each region.`reg1` is selected by residue numbers, and `reg2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `reg1`) with beta carbons of other residues. If the distance i +s less than or equal to the threshold (in this case, 4A) it selects that residue. The `include_focus_in_subset="false"` tag means `reg2` excludes `reg1`. Figure 2. highights `reg1` with dark blue, and `reg2` with light blue. `reg3` is selected as anything not in `reg1` or `reg2` regions. + +``` + + + + + +``` +
+drawing +
Figure 2.
+
+ +For each region, a different score function needs to be used. The following table gives a summary of that. + +| Region's name | Score function | +|-------------|----------------| +| reg1 | | +| reg2 | +| reg3 | Rosetta ref2015 | + + +``` + +``` From d875b99fde2b9234d4ec5decb91f786bf19a2310 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:14:53 -0400 Subject: [PATCH 04/47] GeomOpt Tutorial --- images/region1.png | Bin 0 -> 190477 bytes .../GeometryOptimizationRosettaQM.md | 76 +++++++++++++++--- 2 files changed, 67 insertions(+), 9 deletions(-) create mode 100644 images/region1.png diff --git a/images/region1.png b/images/region1.png new file mode 100644 index 0000000000000000000000000000000000000000..0aeb1308e7ba3e99dd6d03fc43b054453ebd89c6 GIT binary patch literal 190477 zcmdSAXIN8R*ENb26%-T!DS~wA(pvx(=}m-ybd_F1?+_J1ih%SEV(3-6)QCtgks6A0 z2)%|DNXXg2`+2_aJ?Fj7kMo@$?~^N6vdGTfS#!-f#vF65P3UtC#hW*1Zx9g?-Beb3 z_JWA$>SrRN%Ujp30-topz0wEXZn??7bkl}dx_Q2Ku^@Wxt*)td2={3Mj@%<00l!cq 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a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -7,24 +7,29 @@ In this tutorial, we are going to give an example of geometry optimization for a In this case, we have part of a zinc-finger protein. We want to optimize the geometry of protein: * in proximity of zinc, with quantum mechanics, * its neighbourhood with a lower level of theory quantum mechanics, -* and the rest of protein with Rosetta's energy field. +* and the rest of protein with Rosetta's score function.

-drawing +drawing
Figure 1.
-Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different movers and scorings will be applied for each reigon. +Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different score function will be applied to each reigon with capping rules. And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. Residue selectors ae used to specify each region.`reg1` is selected by residue numbers, and `reg2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `reg1`) with beta carbons of other residues. If the distance i -s less than or equal to the threshold (in this case, 4A) it selects that residue. The `include_focus_in_subset="false"` tag means `reg2` excludes `reg1`. Figure 2. highights `reg1` with dark blue, and `reg2` with light blue. `reg3` is selected as anything not in `reg1` or `reg2` regions. +s less than or equal to the threshold (in this case, 10A) it selects that residue. The `include_focus_in_subset="false"` tag means `reg2` excludes `reg1`. Figure 2. highights `reg1` with dark blue, and `reg2` with light blue. `reg3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region 3.. + +Therefore, the residue selector block looks like this ``` - - - - - + + + + + + + + ```
drawing @@ -41,5 +46,58 @@ For each region, a different score function needs to be used. 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We want to optimize the geo * and the rest of protein with Rosetta's score function.

-drawing +drawing
Figure 1.
@@ -22,17 +22,17 @@ s less than or equal to the threshold (in this case, 10A) it selects that residu Therefore, the residue selector block looks like this ``` - - - - - - - - + + + + + + + + ```
-drawing +drawing
Figure 2.
From fc0218ad9c6e91dcf29007a6a981ad26273a4fe7 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:41:31 -0400 Subject: [PATCH 06/47] GeometryOptimizationRosettaQM.md --- .../multistage/GeometryOptimizationRosettaQM.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index ded29e06d..ff40b46b6 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -21,7 +21,8 @@ s less than or equal to the threshold (in this case, 10A) it selects that residu Therefore, the residue selector block looks like this -``` + +```xml @@ -31,6 +32,7 @@ Therefore, the residue selector block looks like this ``` +
drawing
Figure 2.
@@ -45,7 +47,7 @@ For each region, a different score function needs to be used. The following tabl | reg3 | Rosetta ref2015 | -``` +```xml From 3edf5581dac952debc1847771ebe15dc7750a6f5 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:43:36 -0400 Subject: [PATCH 07/47] GeometryOptimizationRosettaQM.md update --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index ff40b46b6..90f01a75c 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -11,7 +11,7 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo
drawing -
Figure 1.
+
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different score function will be applied to each reigon with capping rules. And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. From 0b65e553f77d3b50a4bc67521e9cf3c36d8d752e Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:46:13 -0400 Subject: [PATCH 08/47] GeometryOptimizationRosettaQM.md update --- .../multistage/GeometryOptimizationRosettaQM.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 90f01a75c..c7572aada 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -12,7 +12,10 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo
drawing
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
-
+
+ + + Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different score function will be applied to each reigon with capping rules. And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. From c0696985707f010ca7f9db7e48a38feacbdec7e2 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:47:29 -0400 Subject: [PATCH 09/47] GeometryOptimizationRosettaQM.md update --- .../multistage/GeometryOptimizationRosettaQM.md | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index c7572aada..3e73cdb21 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -9,14 +9,13 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo * its neighbourhood with a lower level of theory quantum mechanics, * and the rest of protein with Rosetta's score function. -
- -For each region, a different score function needs to be used. The following table gives a summary of that. - +
+For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. +
+The following table gives a summary of that. +
| Region's name | Score function | |-------------|----------------| -| qm\_region1 | HF/3-21G | -| qm\_region2 | HF-3c/FMO| -| region3 (not explicitly defined) | Rosetta ref2015 | - - +| qm\_region1 (orange) | HF/3-21G | +| qm\_region2 (red) | HF-3c/FMO| +| region3 (blue, not explicitly defined) | Rosetta ref2015 | +
+
```xml From 087d209c041425fe05038d280b0c508df0e60479 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:55:04 -0400 Subject: [PATCH 21/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 5591c69cc..c118bfe97 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -56,9 +56,9 @@ The following table gives a summary of that.
| Region's name | Score function | |-------------|----------------| -| qm\_region1 (orange) | HF/3-21G | -| qm\_region2 (red) | HF-3c/FMO| -| region3 (blue, not explicitly defined) | Rosetta ref2015 | +| qm\_region1 | HF/3-21G | +| qm\_region2 | HF-3c/FMO| +| region3 (not explicitly defined) | Rosetta ref2015 |

```xml From eda54363d920115eb22de174ecaea6e6bac4abc3 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:55:51 -0400 Subject: [PATCH 22/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index c118bfe97..9f35f1d22 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -58,7 +58,7 @@ The following table gives a summary of that. |-------------|----------------| | qm\_region1 | HF/3-21G | | qm\_region2 | HF-3c/FMO| -| region3 (not explicitly defined) | Rosetta ref2015 | +| region3 | Rosetta ref2015 |

```xml From 332e288e3daf185894dd36aba897afaddecd4e8b Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:57:37 -0400 Subject: [PATCH 23/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 9f35f1d22..ad904357c 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -54,11 +54,11 @@ For each region, a different method defined within the `ScoreFunction` of `` SCO
The following table gives a summary of that.
-| Region's name | Score function | -|-------------|----------------| -| qm\_region1 | HF/3-21G | -| qm\_region2 | HF-3c/FMO| -| region3 | Rosetta ref2015 | +| Region's name | Score function | +|-------------------------------------|------------------| +| qm\_region1 (orange) | HF/3-21G | +| qm\_region2 (red) | HF-3c/FMO | +| region3 (blue, not explicitly defined) | Rosetta ref2015 |

```xml From e4b6e2150f9437f4e426fa810ff0c88eb3def00f Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:58:35 -0400 Subject: [PATCH 24/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index ad904357c..42646ba47 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -52,8 +52,7 @@ Therefore, the residue selector block looks like this
For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used.
-The following table gives a summary of that. -
+The following table gives a summary of that.
| Region's name | Score function | |-------------------------------------|------------------| | qm\_region1 (orange) | HF/3-21G | From 7e2fe2f939a0b0dacc36a7ab650f3fe5dc30680a Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:00:01 -0400 Subject: [PATCH 25/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 42646ba47..5322bb0b0 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -58,6 +58,8 @@ The following table gives a summary of that.
| qm\_region1 (orange) | HF/3-21G | | qm\_region2 (red) | HF-3c/FMO | | region3 (blue, not explicitly defined) | Rosetta ref2015 | + +

```xml From c8fb86d92cc8cdd1f9c28bf7b8e912cd40638768 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:01:50 -0400 Subject: [PATCH 26/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 5322bb0b0..e32476085 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -28,7 +28,7 @@ If the distance is less than or equal to the threshold (in this case, 6.0A) it s This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms).
-The `include_focus_in_subset=\"false\" ` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. +The include_focus_in_subset="false" tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. @@ -49,9 +49,7 @@ Therefore, the residue selector block looks like this drawing
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
-drawing -
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
+
+drawing +
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
+
+
- - - Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different score function will be applied to each reigon with capping rules. And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. Residue selectors ae used to specify each region.`reg1` is selected by residue numbers, and `reg2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `reg1`) with beta carbons of other residues. If the distance i From 128edc19a7e5b43ff1b46022a6318a5b6bf191b0 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 12:57:46 -0400 Subject: [PATCH 10/47] GeometryOptimizationRosettaQM.md update --- .../multistage/GeometryOptimizationRosettaQM.md | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 3e73cdb21..8ffcf5098 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -16,10 +16,15 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo

-Therefore, the protein will be seperated into three regions, which will be called reg1, reg2 and reg3, respectively. Then, different score function will be applied to each reigon with capping rules. And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. - -Residue selectors ae used to specify each region.`reg1` is selected by residue numbers, and `reg2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `reg1`) with beta carbons of other residues. If the distance i -s less than or equal to the threshold (in this case, 10A) it selects that residue. The `include_focus_in_subset="false"` tag means `reg2` excludes `reg1`. Figure 2. highights `reg1` with dark blue, and `reg2` with light blue. `reg3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region 3.. +Therefore, the protein will be seperated into three regions, which will be called qm_region1, qm_region2 and region3 (that will not be explicitly defined), respectively. +
+Then, different score function will be applied to each reigon with capping rules. +
+And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. + +Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `qm_region1`). If the distance is less than or equal to the threshold (in this case, 10A) it selects that residue. This is selected with the tag `distance` and setting to 10 (units are in angstroms). +
+The `include_focus_in_subset="false"` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with red, and `reg2` with yellow and the remaining region (region3) with blue. Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. Therefore, the residue selector block looks like this From 544d6530cc7f475577ed5f357e52dc87f09de4db Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:39:37 -0400 Subject: [PATCH 11/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 8ffcf5098..d98e70683 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -16,15 +16,20 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo

-Therefore, the protein will be seperated into three regions, which will be called qm_region1, qm_region2 and region3 (that will not be explicitly defined), respectively. +Therefore, the protein will be seperated into three regions, which will be called `qm_region1`, `qm_region2` and `region3` (that will not be explicitly defined), respectively.
Then, different score function will be applied to each reigon with capping rules.
-And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. +And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region.
+
+Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector.
+This selector compares the distance between beta carbons of selection (in this case, `qm_region1`).
+If the distance is less than or equal to the threshold (in this case, 10A) it selects that residue.
+This is selected with the tag `distance` and setting to 10 (units are in angstroms). -Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector. This selector compares the distance between beta carbons of selection (in this case, `qm_region1`). If the distance is less than or equal to the threshold (in this case, 10A) it selects that residue. This is selected with the tag `distance` and setting to 10 (units are in angstroms).
-The `include_focus_in_subset="false"` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with red, and `reg2` with yellow and the remaining region (region3) with blue. Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. +The `include_focus_in_subset="false"` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. +Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. Therefore, the residue selector block looks like this @@ -42,7 +47,7 @@ Therefore, the residue selector block looks like this
drawing -
Figure 2.
+
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2`
For each region, a different score function needs to be used. The following table gives a summary of that. 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- - - - - - + + + + + + + + ```

-drawing -
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2`
+drawing +
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
For each region, a different score function needs to be used. The following table gives a summary of that. From f25b4e149bcd7ea466b12fe9865c984f6b3de169 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:44:42 -0400 Subject: [PATCH 13/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 26c0dbac9..ba1c35fc5 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -28,7 +28,7 @@ If the distance is less than or equal to the threshold (in this case, 10A) it se This is selected with the tag `distance` and setting to 10 (units are in angstroms).
-The `include_focus_in_subset="false"` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. +The `include_focus_in_subset=\"false\" ` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. From 61ecfee3b00416b8ad2fd5d76433477363372ef2 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:45:31 -0400 Subject: [PATCH 14/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index ba1c35fc5..5fbce45e6 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -46,7 +46,7 @@ Therefore, the residue selector block looks like this ```
-drawing +drawing
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
From 31218377037028fd23089faa7e508686b898a5f3 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:47:47 -0400 Subject: [PATCH 15/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 5fbce45e6..15899d933 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -24,8 +24,8 @@ And then finally geometry optimization will be applied based on the regions and
Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector.
This selector compares the distance between beta carbons of selection (in this case, `qm_region1`).
-If the distance is less than or equal to the threshold (in this case, 10A) it selects that residue.
-This is selected with the tag `distance` and setting to 10 (units are in angstroms). +If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue.
+This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms).
The `include_focus_in_subset=\"false\" ` tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. @@ -40,8 +40,8 @@ Therefore, the residue selector block looks like this - - + + ``` From fbb1d8bc14402e7804045f8f2212ad795234bcb3 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:48:31 -0400 Subject: [PATCH 16/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 15899d933..e523e0921 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -10,7 +10,7 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo * and the rest of protein with Rosetta's score function.
-drawing +drawing
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.

From 927bc58e7a88203b24036501b0fcb92c4b0b3858 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:49:05 -0400 Subject: [PATCH 17/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index e523e0921..348d664ae 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -46,7 +46,7 @@ Therefore, the residue selector block looks like this ```
-drawing +drawing
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
From a303a3c3d232917f4da404f74d73f859180365f8 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:50:35 -0400 Subject: [PATCH 18/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 348d664ae..f45186ea2 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -54,8 +54,8 @@ For each region, a different score function needs to be used. The following tabl | Region's name | Score function | |-------------|----------------| -| reg1 | | -| reg2 | +| qm\_region1 | HF/3-21G | +| qm\_region2 | HF-3c/FMO| | reg3 | Rosetta ref2015 | From 0e60daa99416526f0ee9b63c1a1abf0351390130 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:51:25 -0400 Subject: [PATCH 19/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index f45186ea2..77c2304f8 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -56,7 +56,7 @@ For each region, a different score function needs to be used. The following tabl |-------------|----------------| | qm\_region1 | HF/3-21G | | qm\_region2 | HF-3c/FMO| -| reg3 | Rosetta ref2015 | +| region3 (not explicitly defined) | Rosetta ref2015 | ```xml From ee618eb91026da09eccf25511a01d65f692388b7 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 14:54:05 -0400 Subject: [PATCH 20/47] Updating geomopt tutorial --- .../GeometryOptimizationRosettaQM.md | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 77c2304f8..5591c69cc 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -49,16 +49,18 @@ Therefore, the residue selector block looks like this drawing
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
-
For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. -
The following table gives a summary of that.
| Region's name | Score function | |-------------------------------------|------------------| @@ -59,9 +57,6 @@ The following table gives a summary of that.
| qm\_region2 (red) | HF-3c/FMO | | region3 (blue, not explicitly defined) | Rosetta ref2015 | - -
-
```xml From 61483d1053d007ffde84f2c8d2b38cdc986d6fe5 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:03:19 -0400 Subject: [PATCH 27/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 11 ++++------- 1 file changed, 4 insertions(+), 7 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index e32476085..dd0e9c6e9 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -13,18 +13,15 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo drawing
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
-
-
- Therefore, the protein will be seperated into three regions, which will be called `qm_region1`, `qm_region2` and `region3` (that will not be explicitly defined), respectively.
Then, different score function will be applied to each reigon with capping rules.
-And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region.
+And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region.
-Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector.
-This selector compares the distance between beta carbons of selection (in this case, `qm_region1`).
-If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue.
+Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector. +This selector compares the distance between beta carbons of selection (in this case, `qm_region1`). +If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue. This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms).
From 40dc268289e9f94b467b2c5483df42cfc36c10bf Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:05:21 -0400 Subject: [PATCH 28/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index dd0e9c6e9..2d21501aa 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -19,10 +19,10 @@ Then, different score function will be applied to each reigon with capping rules
And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region.
-Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector. -This selector compares the distance between beta carbons of selection (in this case, `qm_region1`). -If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue. -This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms). +Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector.
+This selector compares the distance between beta carbons of selection (in this case, `qm_region1`).
+If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue.
+This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms).

The include_focus_in_subset="false" tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. From 9d4dd77d40d80df6fc9dd03d52271f13ce9620bb Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:06:42 -0400 Subject: [PATCH 29/47] Updating geomopt tutorial --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 1 + 1 file changed, 1 insertion(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 2d21501aa..5eec1f81a 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -13,6 +13,7 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo drawing
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
+
Therefore, the protein will be seperated into three regions, which will be called `qm_region1`, `qm_region2` and `region3` (that will not be explicitly defined), respectively.
Then, different score function will be applied to each reigon with capping rules. From 46889f8098f0937b7e6bf698811dbae323d84460 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:08:33 -0400 Subject: [PATCH 30/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 5eec1f81a..28910f0ed 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -49,11 +49,11 @@ Therefore, the residue selector block looks like this For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. The following table gives a summary of that.
-| Region's name | Score function | -|-------------------------------------|------------------| -| qm\_region1 (orange) | HF/3-21G | -| qm\_region2 (red) | HF-3c/FMO | -| region3 (blue, not explicitly defined) | Rosetta ref2015 | +| Region's name | Score function | +|-----------------------------------------|------------------| +| qm_region1 (orange) | HF/3-21G | +| qm_region2 (red) | HF-3c/FMO | +| region3 (blue, not explicitly defined) | Rosetta ref2015 | ```xml From 89b9a4cba99587408c978d974a2ce28385fc4202 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:09:40 -0400 Subject: [PATCH 31/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 28910f0ed..c4d1150a2 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -48,13 +48,16 @@ Therefore, the residue selector block looks like this
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. -The following table gives a summary of that.
+The following table gives a summary of that. +
+
| Region's name | Score function | |-----------------------------------------|------------------| | qm_region1 (orange) | HF/3-21G | | qm_region2 (red) | HF-3c/FMO | | region3 (blue, not explicitly defined) | Rosetta ref2015 | - +
+
```xml From 952592adc5ced22ba94c4fcecd1421d069cfed9c Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:10:24 -0400 Subject: [PATCH 32/47] Updating geomopt tutorial --- .../multistage/GeometryOptimizationRosettaQM.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index c4d1150a2..13a4eec55 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -50,14 +50,16 @@ Therefore, the residue selector block looks like this For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. The following table gives a summary of that.
-
+ | Region's name | Score function | |-----------------------------------------|------------------| | qm_region1 (orange) | HF/3-21G | | qm_region2 (red) | HF-3c/FMO | | region3 (blue, not explicitly defined) | Rosetta ref2015 | +

+ ```xml From 14fce4b0860c51ac9966ada168a814427893f547 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:14:21 -0400 Subject: [PATCH 33/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 13a4eec55..a7c9c64d1 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -20,13 +20,11 @@ Then, different score function will be applied to each reigon with capping rules
And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region.
-Residue selectors ae used to specify each region.`qm_region1` is selected by residue numbers, and `qm_region2` is selected by `Neighborhood` selector.
-This selector compares the distance between beta carbons of selection (in this case, `qm_region1`).
-If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue.
-This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms).
- -
-The include_focus_in_subset="false" tag means `qm_region2` excludes `qm_region1`. Figure 2. highights `qm_region1` with orange, and `qm_region2` with red and the remaining region (region3) with blue. +Residue selectors ae used to specify each region.qm_region1 is selected by residue numbers, and qm_region2 is selected by Neighborhood selector. +This selector compares the distance between beta carbons of selection (in this case, qm_region1). +If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue. +This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms). +Setting the include_focus_in_subset tag to false means that qm_region2 excludes qm_region1. Figure 2. highights qm_region1 with orange, and qm_region2 with red and the remaining region (region3) with blue. Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. @@ -45,7 +43,7 @@ Therefore, the residue selector block looks like this
drawing -
Figure 2. Different regions of the multiscore function are shown here. `qm_region1` defined with `qm_hf` is shown in orange. `qm_region2` defined with `qm_hf3c_fmo` is shown in red and remaining region defined with `Ref2015` is shown in blue.
+
Figure 2. Different regions of the multiscore function are shown here. qm_region1 defined with qm_hf is shown in orange. qm_region2 defined with qm_hf3c_fmo is shown in red and remaining region defined with Ref2015 is shown in blue.
For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. The following table gives a summary of that. From babd0b09baba2ccfc512eb8bbbd04e69d837237f Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:15:21 -0400 Subject: [PATCH 34/47] markdown format issue brrrrr --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index a7c9c64d1..166356d1a 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -45,7 +45,7 @@ Therefore, the residue selector block looks like this drawing
Figure 2. Different regions of the multiscore function are shown here. qm_region1 defined with qm_hf is shown in orange. qm_region2 defined with qm_hf3c_fmo is shown in red and remaining region defined with Ref2015 is shown in blue.
-For each region, a different method defined within the `ScoreFunction` of `` SCOREFXNS `` of RosettaScripts needs to be used. +For each region, a different method defined within the ScoreFunction of SCOREFXNS of RosettaScripts needs to be used. The following table gives a summary of that.
From 4fad911ad2254c52a3fbd035e14a4de05e2b1357 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:18:13 -0400 Subject: [PATCH 35/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 166356d1a..45ef11c2a 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -58,6 +58,10 @@ The following table gives a summary of that.

+The following SCOREFXNS shows how each of the ScoreFunction block is set up for each region and how the MultiScoreFunction blocks are set up. To learn more about: +- ScoreFunction block: [Go here] +- MultiScoreFunction block: [Go here] + ```xml From a193fbe0cf8ebe9933a7ff99890298cca460c235 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:31:44 -0400 Subject: [PATCH 36/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 45ef11c2a..41c96b1ff 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -118,3 +118,12 @@ The following SCOREFXNS shows how each of the ScoreFunction block is set up for ``` + +Next we are going to set up the `MOVERS` block. This is where we will call the `GamessQMGeometryOptimizationMover` and pass the MultiScoreFunction to the mover. We do this as follows: +```xml + + + +``` + + From 4a44cb1f4b12f1dd3f1f4d8583e1f885dbf74c59 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:33:33 -0400 Subject: [PATCH 37/47] markdown format issue brrrrr --- .../GeometryOptimizationRosettaQM.md | 22 +++++++++---------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 41c96b1ff..c895f36a2 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -13,22 +13,22 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo drawing
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
-
Therefore, the protein will be seperated into three regions, which will be called `qm_region1`, `qm_region2` and `region3` (that will not be explicitly defined), respectively. -
-Then, different score function will be applied to each reigon with capping rules. -
+ +Then, different score function will be applied to each reigon with capping rules. + And then finally geometry optimization will be applied based on the regions and the capping rules applied for each region. -
+ Residue selectors ae used to specify each region.qm_region1 is selected by residue numbers, and qm_region2 is selected by Neighborhood selector. -This selector compares the distance between beta carbons of selection (in this case, qm_region1). -If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue. -This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms). -Setting the include_focus_in_subset tag to false means that qm_region2 excludes qm_region1. Figure 2. highights qm_region1 with orange, and qm_region2 with red and the remaining region (region3) with blue. -Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. + +This selector compares the distance between beta carbons of selection (in this case, qm_region1). +If the distance is less than or equal to the threshold (in this case, 6.0A) it selects that residue. +This is selected with the tag `distance` and setting to 6.0 (units for this tag are in angstroms). +Setting the include_focus_in_subset tag to false means that qm_region2 excludes qm_region1. Figure 2. highights qm_region1 with orange, and qm_region2 with red and the remaining region (region3) with blue. +Note that `region3` is not defined because the MultiScoreFunction will automatically define what is remaining and define that as region3. -Therefore, the residue selector block looks like this +Therefore, the residue selector block looks like this: ```xml From 2f1c86a1e99539d6af6d166d933f123fca2f7664 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 15:34:11 -0400 Subject: [PATCH 38/47] markdown format issue brrrrr --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index c895f36a2..47feec896 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -11,8 +11,9 @@ In this case, we have part of a zinc-finger protein. We want to optimize the geo
drawing -
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
+
Figure 1. Atomistic view of region 1 is shown, where the zinc atom is surrounded by two cystein residues and two histidine residues.
+ Therefore, the protein will be seperated into three regions, which will be called `qm_region1`, `qm_region2` and `region3` (that will not be explicitly defined), respectively. Then, different score function will be applied to each reigon with capping rules. From 1cb98fdbdcffe5463cbda78a106ff8022763dba0 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:18:06 -0400 Subject: [PATCH 39/47] markdown format issue brrrrr --- .../GeometryOptimizationRosettaQM.md | 31 +++++++++++++++++-- 1 file changed, 29 insertions(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 47feec896..cc0a84717 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -119,12 +119,39 @@ The following SCOREFXNS shows how each of the ScoreFunction block is set up for
``` - -Next we are going to set up the `MOVERS` block. This is where we will call the `GamessQMGeometryOptimizationMover` and pass the MultiScoreFunction to the mover. We do this as follows: + +Next we are going to set up TASKOPERATIONS block that we will later use to do a quick FastRelax (defined in the MOVERS block) in Rosetta before QM geometry optimization. + +For mone on how to setup: +- TASKOPERATIONS: [Go here] +- IncludeCurrent: [Go here] +- ExtraRotamersGeneric: [Go here] + +```xml + + + + + +``` + + +Next we are going to set up the `MOVERS` block. This is where we will call the FastRelax. We will also call the `GamessQMGeometryOptimizationMover` and pass the MultiScoreFunction to the mover. We do this as follows: +For more on how to setup: +- FastRelax: [Go here] +- GamessQMGeometryOptimizationMover: [Go here] + ```xml + ``` +Next we are goint to set up the `PROTOCOLS` block. In this block we are calling the Geometry +```xml + + Add mover="qm_geo_opt_msfxn"/> + +``` From a71bf3cc0bbf5ae9d70751b002d46d5fa66aad6c Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:20:16 -0400 Subject: [PATCH 40/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index cc0a84717..8ed76980e 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -148,10 +148,14 @@ For more on how to setup: ``` -Next we are goint to set up the `PROTOCOLS` block. In this block we are calling the Geometry +Next we are goint to set up the `PROTOCOLS` block. In this block we are calling the FastRelax and then the GamessQMGeometryOptimizationMover sequentially. +So once FastRelax is done Rosetta will pass the Rosetta relaxed structure to GamessQMGeometryOptimizationMover for QM + RosettaMM geometry optimization. ```xml - Add mover="qm_geo_opt_msfxn"/> + + ``` + + From 2ad77c1a403791ac436257081520613970f640e8 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:24:48 -0400 Subject: [PATCH 41/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 8ed76980e..129ca6426 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -136,10 +136,10 @@ For mone on how to setup: ``` -Next we are going to set up the `MOVERS` block. This is where we will call the FastRelax. We will also call the `GamessQMGeometryOptimizationMover` and pass the MultiScoreFunction to the mover. We do this as follows: +Next we are going to set up the `MOVERS` block. This is where we will call the `FastRelax`. We will also call the `GamessQMGeometryOptimizationMover` and pass the `MultiScoreFunction` that we named `msfxn` to the mover. We do this as follows: For more on how to setup: -- FastRelax: [Go here] -- GamessQMGeometryOptimizationMover: [Go here] +- `FastRelax`: [Go here] +- `GamessQMGeometryOptimizationMover`: [Go here] ```xml @@ -148,8 +148,8 @@ For more on how to setup: ``` -Next we are goint to set up the `PROTOCOLS` block. In this block we are calling the FastRelax and then the GamessQMGeometryOptimizationMover sequentially. -So once FastRelax is done Rosetta will pass the Rosetta relaxed structure to GamessQMGeometryOptimizationMover for QM + RosettaMM geometry optimization. +Next we are goint to set up the `PROTOCOLS` block. In this block we are calling the `FastRelax` and then the `GamessQMGeometryOptimizationMover` sequentially. +So once `FastRelax` is done Rosetta will pass the Rosetta relaxed structure to `GamessQMGeometryOptimizationMover` for QM + RosettaMM geometry optimization. ```xml From dc4fafdcda3cd44429b47cea2c1eafea2a699431 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:31:48 -0400 Subject: [PATCH 42/47] markdown format issue brrrrr --- .../GeometryOptimizationRosettaQM.md | 84 +++++++++++++++++++ 1 file changed, 84 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 129ca6426..6eb8a8a39 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -158,4 +158,88 @@ So once `FastRelax` is done Rosetta will pass the Rosetta relaxed structure to ` ``` +The full RosettaScripts looks like this: +```xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +``` From dbe4c10a7227b5e821872e0ddada39fb21eab6bf Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:40:11 -0400 Subject: [PATCH 43/47] markdown format issue brrrrr --- .../GeometryOptimizationRosettaQM.md | 25 +++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 6eb8a8a39..6536747f1 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -243,3 +243,28 @@ The full RosettaScripts looks like this: ``` + + +In order to run this we will run it with the following flags: +``` +-in:file:fullatom +-in:auto_setup_metals true +-relax:constrain_relax_to_start_coords true +-coord_constrain_sidechains false +-ramp_constraints false +-in:file:s ./ZF_Cys2His2_0001_0001.pdb +-in:file:native ./ZF_Cys2His2_0001_0001.pdb +-out:prefix ./geom_opt_ +-out:file:scorefile ./geom_opt.sc +-parser:protocol ./geom_opt2.xml +-parser:script_vars threads=4 +-parser:script_vars scf_iter=50 +-rosetta_GAMESS_bridge_temp_directory ./temp/ +-quantum_mechanics:GAMESS:gamess_error_on_nonideal_bond_length_after_opt false +-clean_rosetta_GAMESS_bridge_temp_directory false +-GAMESS:gamess_qm_energy_geo_opt true +-GAMESS:default_max_scf_iterations 50 +-GAMESS:GAMESS_path ./gamess_openmp_2023_09/ +-GAMESS:GAMESS_executable_version 00 +-GAMESS:GAMESS_threads 4 +``` From 63d63af43b626656da12559e4ec4dbe5a22ab4d7 Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:41:50 -0400 Subject: [PATCH 44/47] markdown format issue brrrrr --- .../RosettaScripts/multistage/GeometryOptimizationRosettaQM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 6536747f1..dd5cb26fe 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -245,7 +245,7 @@ The full RosettaScripts looks like this: ``` -In order to run this we will run it with the following flags: +In order to run this we will run it with `rosetta_scripts.cxx11thread.linuxgccrelease` executable found in the bin folder (once Rosetta has been compiled) with the following flags: ``` -in:file:fullatom -in:auto_setup_metals true From a8eb63b1f3de5ca03db686d45eb7189d8932352b Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 16:43:32 -0400 Subject: [PATCH 45/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index dd5cb26fe..853c71064 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -76,7 +76,7 @@ The following SCOREFXNS shows how each of the ScoreFunction block is set up for
@@ -91,7 +91,7 @@ The following SCOREFXNS shows how each of the ScoreFunction block is set up for gamess_use_scf_damping="true" gamess_use_h_bond_length_constraints="true" gamess_h_bond_length_constraint_force="10" - gamess_threads="%%threads%%" gamess_max_scf_iterations="%%scf_iter%%" + gamess_threads="4" gamess_max_scf_iterations="%%scf_iter%%" gamess_multiplicity="1" gamess_fmo_calculation="true" gamess_hybrid_molecular_orbital="HF-3c" gamess_hybrid_molecular_orbital_file="/mnt/home/bturzo/ceph/Applications/gamess/tools/fmo/HMO/HMOs.txt" gamess_max_fmo_monomer_scf_iterations="%%scf_iter%%" /> @@ -144,7 +144,7 @@ For more on how to setup: ```xml - + ``` @@ -183,7 +183,7 @@ The full RosettaScripts looks like this:
@@ -198,7 +198,7 @@ The full RosettaScripts looks like this: gamess_use_scf_damping="true" gamess_use_h_bond_length_constraints="true" gamess_h_bond_length_constraint_force="10" - gamess_threads="%%threads%%" gamess_max_scf_iterations="%%scf_iter%%" + gamess_threads="4" gamess_max_scf_iterations="%%scf_iter%%" gamess_multiplicity="1" gamess_fmo_calculation="true" gamess_hybrid_molecular_orbital="HF-3c" gamess_hybrid_molecular_orbital_file="/mnt/home/bturzo/ceph/Applications/gamess/tools/fmo/HMO/HMOs.txt" gamess_max_fmo_monomer_scf_iterations="%%scf_iter%%" /> @@ -234,7 +234,7 @@ The full RosettaScripts looks like this: - + @@ -257,7 +257,6 @@ In order to run this we will run it with `rosetta_scripts.cxx11thread.linuxgccre -out:prefix ./geom_opt_ -out:file:scorefile ./geom_opt.sc -parser:protocol ./geom_opt2.xml --parser:script_vars threads=4 -parser:script_vars scf_iter=50 -rosetta_GAMESS_bridge_temp_directory ./temp/ -quantum_mechanics:GAMESS:gamess_error_on_nonideal_bond_length_after_opt false @@ -266,5 +265,4 @@ In order to run this we will run it with `rosetta_scripts.cxx11thread.linuxgccre -GAMESS:default_max_scf_iterations 50 -GAMESS:GAMESS_path ./gamess_openmp_2023_09/ -GAMESS:GAMESS_executable_version 00 --GAMESS:GAMESS_threads 4 ``` From 257e2c038771c0f773293937800256dec209766e Mon Sep 17 00:00:00 2001 From: smturzo Date: Fri, 3 May 2024 17:27:34 -0400 Subject: [PATCH 46/47] markdown format issue brrrrr --- .../multistage/GeometryOptimizationRosettaQM.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md index 853c71064..3bb5cd993 100644 --- a/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md +++ b/scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md @@ -266,3 +266,8 @@ In order to run this we will run it with `rosetta_scripts.cxx11thread.linuxgccre -GAMESS:GAMESS_path ./gamess_openmp_2023_09/ -GAMESS:GAMESS_executable_version 00 ``` +So we can save the above flags in `flags file` called `QMGEOMOPT.flags` and excute the command as such: +``` +rosetta_scripts.cxx11thread.linuxgccrelease QMGEOMOPT.flags +``` + From d58ab59a15307183b82f53d842a842e06e602d08 Mon Sep 17 00:00:00 2001 From: smturzo Date: Wed, 8 May 2024 11:37:27 -0400 Subject: [PATCH 47/47] Updated ScoreFunction dc --- rosetta_basics/scoring/ScoreFunction.md | 32 ++++++++++++++++++------- 1 file changed, 23 insertions(+), 9 deletions(-) diff --git a/rosetta_basics/scoring/ScoreFunction.md b/rosetta_basics/scoring/ScoreFunction.md index 2aa1a3fa9..17f868450 100644 --- a/rosetta_basics/scoring/ScoreFunction.md +++ b/rosetta_basics/scoring/ScoreFunction.md @@ -25,17 +25,31 @@ The initial block of a score function in RosettaScripts looks something like thi ``` In the above example RosettaScripts block, we define the main Score Function block as ``` ... ``` and then within this block we define the rosetta default scorefunction ref2015 with the sub-block `````` -In the ``` ``` sub-block we have the first tag ``` name ``` which is used to give this score function a name that we can use within our full protocol later on. In this case we are calling ``` r15 ```. -The next tag is the ```weights``` tag. This is important and this is where we are telling which weights file to pick. Here the ```ref2015_cart.wts``` refers to the ref2015 weights file. More weights file can be found in here -``` ``` +In the ``` ``` sub-block we have the first tag ``` name ``` which is used to give this score function a name that we can use within our full protocol later on. In this case we are calling it ``` r15 ```. +The next tag is the ```weights``` tag. This is important and this is where we are telling which weights file to pick. Here the ```ref2015_cart.wts``` refers to the ref2015 weights file. More weights file can be found in this part of your Rosetta directory ``` main/database/scoring/weights ```. +Similarly you can also create a RosettaQM scorefunction with slightly more options. A template for setting up RosettaQM scorefunction is shown below: -To use this term, it must be turned on by reweighting `netcharge` to a non-zero value, either in the weights file used to set up the scorefunction, or in the scorefunction definition in RosettaScripts, in PyRosetta, or in C++ code. +```xml + + + + + + +``` +In the above xml block. We are now defining a ScoreFunction block named `sfxn_qm` where we first assign an empty weights, so that no Rosetta energy weights is passed and then we reweight it with the option "gamess_qm_energy" that is energy method defined for the QM software package GAMESS (installed externally by the user). +Next we set up the QM method (Hartree Fock [HF]) with the basis set 3-21gand to run that in parallel over 4 threads. We are using the smd solvation model and a max SCF iterations of 50. Here the multiplicity is set to 1. +All these options are system dependent and the above template is an example of what needs to be done to set up a QM scorefunction. This SHOULD NOT be used as default settings to run RosettaQM. + +To get a list of all the available tags and options for ScoreFunction you can excute the rosettascripts executable with the `-info ScoreFunction` flag. So it will look something like this: + +``` rosetta_scripts.linuxgccrelease -info ScoreFunction ``` -This scoring term is controlled by ```.charge``` files, which define the desired charge in a pose or a sub-region of a pose defined by residue selectors. If no ```.charge``` files are provided, then the `netcharge` score term always returns a score of zero. The ```.charge``` file(s) to use can be provided to Rosetta in three ways: -- The user can provide one or more ```.charge``` files as input at the command line with the ```-netcharge_setup_file ...``` flag. The charge specifications will be applied globally, to the whole pose, whenever it is scored with the `netcharge` score term. -- The user can provide one or more ```.charge``` files when setting up a particular scorefunction in RosettaScripts (or in PyRosetta or C++ code), using the `````` tag to modify the scorefunction. The charge specification will be applied globally, to the whole pose, whenever this particular scorefunction is used. For example: -Some hand-written text describing the ScoreFunction. [[include:sfxn_loader_ScoreFunction_type]] -More hand-written text.