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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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77
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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
Integrate ele
#428
daico007
closed
3 years ago
7
Ambiguous SMARTS string for OPLS methoxy carbon?
#427
mphoward
closed
3 years ago
6
Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems
#426
justinGilmer
opened
3 years ago
1
Allow pre-commit to autoupdate prs
#425
justinGilmer
closed
3 years ago
1
[pre-commit.ci] pre-commit autoupdate
#424
pre-commit-ci[bot]
closed
3 years ago
1
Remove pypi badge from readme
#422
daico007
closed
3 years ago
1
add __init__.py for tests
#421
daico007
closed
3 years ago
1
[pre-commit.ci] pre-commit autoupdate
#420
pre-commit-ci[bot]
closed
3 years ago
1
Hard to assign differing charges to the same elements importing a CIF file
#419
bc118
opened
3 years ago
0
[pre-commit.ci] pre-commit autoupdate
#418
pre-commit-ci[bot]
closed
3 years ago
1
Maint/pre commit
#417
justinGilmer
closed
3 years ago
1
Pin networkx>=2.5
#416
rsdefever
closed
3 years ago
1
Update foyer documentation
#415
rsdefever
closed
3 years ago
7
Foyer fails on Python 3.9 due to networkx error
#414
rsdefever
closed
3 years ago
1
Include TRUE in readme
#413
daico007
closed
3 years ago
1
Include git in docker image to clone repo
#412
justinGilmer
closed
3 years ago
2
Errors occur when installing foyer from source, but not in the `--editable` format
#411
justinGilmer
closed
3 years ago
0
Update conda yaml files to be more consistent and bug fix
#410
rsdefever
closed
3 years ago
3
Upgrade to use fstring
#409
daico007
closed
3 years ago
1
Update foyer docker to be more like mbuild (i.e., easier to use).
#408
rsdefever
closed
2 years ago
0
Update the overall foyer documentation
#407
bc118
closed
3 years ago
0
How to handle post atomtyping adjustments?
#406
jennyfothergill
opened
3 years ago
0
Stop built in FF's from throwing warnings
#405
jennyfothergill
closed
3 years ago
3
Add acetate Ion parameters
#404
umesh-timalsina
closed
3 years ago
1
Add SMARTS definition for a single chloride ion
#403
umesh-timalsina
closed
3 years ago
1
Add units tab to docs
#402
jennyfothergill
closed
3 years ago
3
Cannot atom type a single chlorine
#401
umesh-timalsina
closed
3 years ago
1
Switch to conda yml files
#400
jennyfothergill
closed
3 years ago
3
Add TopologyGraph conversions from OpenFF and GMSO Topologies for atomtyping
#399
umesh-timalsina
closed
3 years ago
3
Add lj14scale and coulomb14scale to Forcefield
#398
umesh-timalsina
closed
3 years ago
1
Add LJ14Scale and coulomb14Scale as forcefield properties.
#397
umesh-timalsina
closed
3 years ago
0
Add support for atomtyping OpenFF topology
#396
umesh-timalsina
closed
3 years ago
0
Integrate ele
#395
daico007
closed
3 years ago
5
Update Documentation
#394
daico007
closed
3 years ago
3
Upload Codecov reports without tokens
#393
umesh-timalsina
closed
3 years ago
3
Remove '--no-coverage-upload flag', does not exist anymore
#392
justinGilmer
closed
3 years ago
0
Standerize the use of elements using ele
#391
umesh-timalsina
closed
3 years ago
1
Upload Coverage report using bash script
#390
umesh-timalsina
closed
3 years ago
0
Decouple parmed from the foyer atomtyper
#389
umesh-timalsina
closed
3 years ago
3
Add get_available_forcefield_loaders
#388
mattwthompson
closed
3 years ago
0
Graph matching for partial charge application?
#387
rsdefever
opened
3 years ago
0
Foyer Parameterization should not be dependent on package specific data-structures
#386
umesh-timalsina
closed
6 months ago
1
Refactor Tests
#385
umesh-timalsina
closed
3 years ago
2
Refactor Tests
#384
umesh-timalsina
closed
3 years ago
0
Add li cation
#383
rmatsum836
closed
3 years ago
1
Add get_parameters function to Forcefield class
#382
umesh-timalsina
closed
3 years ago
9
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