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Issues: mosdef-hub/foyer

Foyer 2.0 Release Discussion
#570 opened Jun 20, 2024 by CalCraven
Open
Checklist for Adding OPLS Parameters
#314 opened Feb 13, 2020 by rmatsum836
Open
Current and unimplemented SMARTS functionality
#63 opened Feb 15, 2017 by ctk3b
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Issues list

Is it possible to combine multiple forcefields to parametrise the same molecule?
#594 opened Nov 25, 2024 by iGulitch
How to find non-parametrised bonds?
#591 opened Oct 29, 2024 by iGulitch
1
XML file with OPLS-AA forcefield parameters is outdated
#590 opened Oct 23, 2024 by iGulitch
Error exit upon failure to find atom type
#589 opened Oct 17, 2024 by iGulitch
Foyer 2.0 Release Discussion documentation feature
#570 opened Jun 20, 2024 by CalCraven 2.0
Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file
#569 opened Jun 20, 2024 by amannsonii3
1
ParmEd residue matching assumes ordered residues
#504 opened Apr 21, 2022 by CalCraven
Add more precision to the standard XMLs
#490 opened Dec 21, 2021 by bc118
foyer.forcefield.apply does not carry over atomic_number information from the input structure
#466 opened Sep 28, 2021 by jennyfothergill
Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?
#446 opened Jul 21, 2021 by bc118
3
Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems
#426 opened Jun 18, 2021 by justinGilmer
1
Hard to assign differing charges to the same elements importing a CIF file
#419 opened May 29, 2021 by bc118
How to handle post atomtyping adjustments? question
#406 opened Apr 16, 2021 by jennyfothergill
Graph matching for partial charge application?
#387 opened Mar 8, 2021 by rsdefever
Add Missing Atoms in OPLSAA ForceField
#378 opened Feb 12, 2021 by umesh-timalsina
Plugin system for grammar styles
#377 opened Jan 29, 2021 by justinGilmer
1
Foyer incompatible with "Foyer XML" files from Siepmann's website
#360 opened Sep 29, 2020 by chr218
3
Incorrect atom types in PSF when using gaff.xml
#328 opened Mar 10, 2020 by jpotoff
3
Foyer should identify missing parameters when it fails feature
#323 opened Mar 2, 2020 by jpotoff
18
Perform bulk simulations of newly typed OPLS molecules
#321 opened Feb 27, 2020 by rmatsum836
Defining a Foyer XML format
#317 opened Feb 18, 2020 by mattwthompson
1
Checklist for Adding OPLS Parameters documentation
#314 opened Feb 13, 2020 by rmatsum836
Unify files used in force field validation good first issue testing
#309 opened Jan 30, 2020 by mattwthompson
2
Update atomtype function in utils.py
#306 opened Jan 17, 2020 by rmatsum836
Torsion fitting and generating openmm forces or parmed interactions? feature question
#304 opened Jan 6, 2020 by ahy3nz
1
ProTip! Updated in the last three days: updated:>2025-01-09.