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mosdef-hub
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foyer
A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
117
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75
forks
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[pre-commit.ci] pre-commit autoupdate
#524
pre-commit-ci[bot]
closed
1 year ago
1
Turn off fail-fast
#523
daico007
closed
1 year ago
1
chore: fix typos
#522
e-kwsm
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#521
pre-commit-ci[bot]
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#520
lgtm-com[bot]
closed
1 year ago
2
[pre-commit.ci] pre-commit autoupdate
#519
pre-commit-ci[bot]
closed
1 year ago
1
Update how xml_writer derive scaling factors
#518
daico007
closed
1 year ago
1
Update docs environment to use Python 3.8+
#517
mattwthompson
closed
1 year ago
1
Dihedrals not found
#516
kierannp
closed
1 year ago
13
[pre-commit.ci] pre-commit autoupdate
#515
pre-commit-ci[bot]
closed
1 year ago
0
Bugfix for atomtyper
#514
daico007
closed
1 year ago
5
Drop Python 3.7
#513
mattwthompson
closed
1 year ago
3
drop general forcefield
#512
daico007
closed
1 year ago
9
Foyer not working when installed using `conda` but works with `mamba`
#511
chrisjonesBSU
closed
1 year ago
4
The General Forcefield will not work with GMSO dev branch.
#510
CalCraven
closed
1 year ago
1
Improper dihedral coefficients in oplsaa.xml
#509
HUANGZR86
closed
4 months ago
7
[pre-commit.ci] pre-commit autoupdate
#508
pre-commit-ci[bot]
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#507
pre-commit-ci[bot]
closed
2 years ago
1
Modify opls_validation ".top" impropers
#506
CalCraven
closed
2 years ago
1
Atom typing triangular water fails
#505
GregorySchwing
closed
2 years ago
3
ParmEd residue matching assumes ordered residues
#504
CalCraven
opened
2 years ago
0
Use github actions for CI
#503
umesh-timalsina
closed
2 years ago
4
[pre-commit.ci] pre-commit autoupdate
#502
pre-commit-ci[bot]
closed
2 years ago
0
Parametrized structure has non-zero charge.
#501
thangckt
closed
7 months ago
1
Windows built is failing
#500
daico007
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#499
pre-commit-ci[bot]
closed
2 years ago
1
Add CITATION.cff file for easier repo citation
#498
justinGilmer
closed
2 years ago
0
Getting an error when using Porebuilder and foyer/mbuild, maybe in the box vectors.
#497
bc118
closed
10 months ago
1
Storing meta data in pmd structure
#496
daico007
closed
2 years ago
0
Edge case when scaling factors are 0
#495
daico007
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#494
pre-commit-ci[bot]
closed
2 years ago
3
Remove untyped
#493
chrisiacovella
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#492
pre-commit-ci[bot]
closed
2 years ago
1
Incorrect handling of partially typed systems in general_forcefield.py
#491
chrisiacovella
closed
2 years ago
1
Add more precision to the standard XMLs
#490
bc118
opened
2 years ago
0
Fix scaling factors and mixing rule bug when atomtype with `general_forcefield`
#489
daico007
closed
2 years ago
4
Modify XML parsing order of general forcefield
#488
daico007
closed
2 years ago
9
Fix typo in issue template
#487
jennyfothergill
closed
2 years ago
0
Report missing bonds' types when using verbose flag
#486
jennyfothergill
closed
2 years ago
2
`ff.apply(verbose=True)` not printing out missing bonds
#485
jennyfothergill
closed
2 years ago
0
Update links in README
#484
daico007
closed
2 years ago
1
Support for OpenMM
#483
InnocentBug
closed
2 years ago
3
Broken links in README
#482
InnocentBug
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#481
pre-commit-ci[bot]
closed
2 years ago
1
Modify bleeding test
#480
daico007
closed
2 years ago
1
foyer.general_forcefield.Forcefield apply method results in improper parameter definition for lj epsilon
#479
CalCraven
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#478
pre-commit-ci[bot]
closed
2 years ago
1
update xml_writer for improper dihedral (for example, EMIM+ using GAFF)
#477
XiaoboLinlin
opened
2 years ago
2
modify xml_writer to work for dihedral improper in GAFF force field
#476
XiaoboLinlin
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#475
pre-commit-ci[bot]
closed
2 years ago
1
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