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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
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76
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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
changed the atom classes from mirroring their names to what they are …
#474
dyukovsm
closed
2 years ago
2
[pre-commit.ci] pre-commit autoupdate
#473
pre-commit-ci[bot]
closed
2 years ago
1
Return periodic torsion params, regardless of k value
#471
umesh-timalsina
closed
2 years ago
7
`Forcefield.get_parameters` returns empty lists for periodic torsions in the GAFF Forcefield
#470
umesh-timalsina
closed
2 years ago
1
Update `TopologyGraph.from_openff_topology` for new API
#469
mattwthompson
closed
1 year ago
5
Use codecov uploader in favor of bash uploader for coverage reports
#468
umesh-timalsina
closed
2 years ago
1
Decouple forcefield from atomtyping step
#467
umesh-timalsina
closed
2 years ago
0
`foyer.forcefield.apply` does not carry over atomic_number information from the input structure
#466
jennyfothergill
opened
2 years ago
0
Miscellaneous updates
#465
e-kwsm
closed
2 years ago
0
xml_writer.py usage
#464
chemistry2010
closed
2 years ago
2
Update docker image and re-add anaconda user
#463
justinGilmer
closed
2 years ago
0
[pre-commit.ci] pre-commit autoupdate
#462
pre-commit-ci[bot]
closed
2 years ago
0
Include bond order in TopologyGraph
#461
justinGilmer
opened
2 years ago
1
Update openmm
#460
jennyfothergill
closed
2 years ago
3
Only create connections if connection type exist while parameterizing `gmso.Topology`
#459
umesh-timalsina
closed
5 months ago
0
Type error
#458
dyukovsm
closed
2 years ago
1
Remove simtk references for openmm 7.6
#457
umesh-timalsina
closed
2 years ago
7
[pre-commit.ci] pre-commit autoupdate
#456
pre-commit-ci[bot]
closed
2 years ago
1
Pin openmm to 7.5
#455
jennyfothergill
closed
2 years ago
3
Add OPLS Parameters for ADOPA
#454
rmatsum836
opened
3 years ago
2
Need to update miniconda docker image version
#453
justinGilmer
closed
2 years ago
0
Feat/trappe ua combrule
#452
justinGilmer
closed
3 years ago
3
Simplify Docker
#451
daico007
closed
3 years ago
1
Update smarts string for opls_154
#450
daico007
closed
3 years ago
1
[pre-commit.ci] pre-commit autoupdate
#449
pre-commit-ci[bot]
closed
3 years ago
0
Possible 4-5 sig fig rounding error in foyer XML to structure.bonds.k or structure.angles.k.
#448
bc118
closed
2 years ago
3
Migrate azure pipeline environment creation from conda to mamba
#447
justinGilmer
closed
3 years ago
1
Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?
#446
bc118
opened
3 years ago
3
[pre-commit.ci] pre-commit autoupdate
#445
pre-commit-ci[bot]
closed
3 years ago
0
[pre-commit.ci] pre-commit autoupdate
#444
pre-commit-ci[bot]
closed
3 years ago
1
Add Foyer graphic to README.md
#443
CalCraven
closed
3 years ago
1
Collapsing combining of Forcefield when loading from multiple files
#442
daico007
closed
3 years ago
1
Changing how foyer handle `combining_rules` when loading in multiple forcefield
#441
daico007
closed
3 years ago
2
Combining two forcefield XML files creates error
#440
mphoward
closed
3 years ago
1
Fix typo in precommit yml
#439
daico007
closed
3 years ago
1
The definition of `opls_154` (oxygen in an alcohol) is not specific enough and will also match oxygen in water
#438
justinGilmer
closed
3 years ago
1
Reduce testing time for gmso implementation
#437
justinGilmer
closed
3 years ago
1
Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2)
#436
bc118
opened
3 years ago
4
Include detailed tests for forcefield metadata
#435
justinGilmer
closed
3 years ago
11
Metadata parsing issues
#434
mattwthompson
closed
3 years ago
1
Add Forcefield.combining_rule
#433
mattwthompson
closed
3 years ago
17
Add combination rule as a force field property
#432
mattwthompson
closed
3 years ago
1
Sigma parameters in 1-4 scaling factors are always computing using Lorentz-Berthlot mixing rules
#431
mattwthompson
closed
3 years ago
3
OPLS molecule net charge
#430
mphoward
closed
3 years ago
12
Update smarts string for ester groups
#429
daico007
closed
3 years ago
5
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