Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

(Request) Add option to add CMMotionRemover to OpenMM systems #1127

Open
lilyminium opened this issue Dec 16, 2024 · 1 comment · May be fixed by #1133
Open

(Request) Add option to add CMMotionRemover to OpenMM systems #1127

lilyminium opened this issue Dec 16, 2024 · 1 comment · May be fixed by #1133
Labels
openmm
Milestone
0.4.1

Comments

@lilyminium
Copy link
Contributor

Description
Currently Interchange doesn't seem to add a CMMotionRemover() to output openmm systems. In general having the option to do so seems like a good idea and is fairly standard; as mentioned in @mrshirts's physical_validation publication and elsewhere, while the COM shouldn't change in theory, the system can accumulate numerical errors and start drifting.
@lilyminium lilyminium changed the title Add option to add CMMotionRemover to OpenMM systems (Request) Add option to add CMMotionRemover to OpenMM systems Dec 16, 2024
@lilyminium lilyminium mentioned this issue Dec 16, 2024
Closed
@mattwthompson
Copy link
Member

Seems like a good idea to me; I'm in favor of smart defaults and if anybody is working on a toy system which they don't want to be subject to this, they can just operate on the output directly.

This is a behavior change so I'll have a delay before this ends up in a release, just in case there's something I'm not considering right now

@mattwthompson mattwthompson linked a pull request Jan 8, 2025 that will close this issue
Draft
3 tasks
@mattwthompson mattwthompson added this to the 0.4.1 milestone Jan 9, 2025
# for free to join this conversation on GitHub. Already have an account? # to comment
Assignees
No one assigned
Labels
openmm
Projects
None yet
Milestone
0.4.1
Development

Successfully merging a pull request may close this issue.

Add center-of-mass motion remover in OpenMM export openforcefield/openff-interchange
2 participants
@mattwthompson @lilyminium