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Issues list

System Generator for Espaloma
#352 opened Nov 12, 2024 by chabi-fin
2
Update phosaa14SB reference
#346 opened Aug 21, 2024 by IAlibay
Bring Espaloma tests back online
#343 opened Jul 19, 2024 by mattwthompson
CHARMM DNA patches have a missing bond
#341 opened Jul 1, 2024 by iwan-grin
CHARMM force fields not fully validated?
#339 opened Jun 6, 2024 by rosemary-mantell-cresset
Support for simulations with multiple small molecule ligands
#338 opened Jun 5, 2024 by JSLJ23
4
Residue name conflict with Amber ions and RNA
#337 opened May 21, 2024 by chapincavender
Improve espaloma Support
#336 opened May 13, 2024 by mikemhenry
5
enable espaloma tests on python 3.12
#335 opened May 10, 2024 by mikemhenry
1
Add openeye to CI
#331 opened May 3, 2024 by mikemhenry
SMIRNOFF energy test failing
#330 opened May 2, 2024 by mattwthompson
Updates for AmberTools 24
#328 opened May 1, 2024 by mattwthompson
No template found for residue 67 (NRQ). The set of atoms matches ..., but the bonds are different.
#325 opened Mar 23, 2024 by dishu1
6
Petition to support parameterization using CGenFF for small molecules
#317 opened Dec 4, 2023 by taoliu032
1
Parametrization tests failing
#316 opened Nov 29, 2023 by ijpulidos
3
Specify partial charge generation method for small molecules
#311 opened Nov 28, 2023 by ijpulidos
1
Template cache searches are too slow enhancement high-priority
#302 opened Sep 12, 2023 by mark-mackey-cresset
@mikemhenry
7
Does the CHARMM36 force field include the CHARMM36m modifications?
#298 opened Aug 18, 2023 by jgreener64
7
Make passing user supplied partial charges to SystemGenerator an explicit keyword?
#296 opened Aug 16, 2023 by IAlibay
1
Incomplete GROMACS top file when using openff with parmed or interchange for GAFF
#295 opened Aug 1, 2023 by pablo-osmo
2
Amber Lipid21 two 1-4 scaling error
#291 opened Jul 16, 2023 by gohdavid
3
Allow passing a toolkit registry through to SystemGenerator
#285 opened Jul 5, 2023 by IAlibay
2
Create UFFTemplateGenerator
#284 opened Jun 27, 2023 by jchodera
AmberTools 23 causes openmmforcefield tests to fail
#281 opened Jun 14, 2023 by jchodera 0.12.0
6
Update to AmberTools23
#280 opened Jun 14, 2023 by jchodera 0.12.0
2
ProTip! Updated in the last three days: updated:>2024-11-21.