Ecosyste.ms: Issues

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GitHub / openmm/openmmforcefields issues and pull requests

#195 - Fix references to espaloma-0.2.2 in README

Pull Request - State: closed - Opened by jchodera about 2 years ago

#194 - Bump codecov/codecov-action from 2.1.0 to 3.0.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#192 - Bump codecov/codecov-action from 2.1.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#191 - Update for upcoming OpenFF Toolkit API breaks

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 4 comments

#190 - Update to July 2021 CHARMM c36 force field

Issue - State: open - Opened by RomFas over 2 years ago - 1 comment
Labels: enhancement

#189 - Bump actions/checkout from 2 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#188 - implicit solvent with small molecules?

Issue - State: closed - Opened by tanmoy7989 over 2 years ago - 2 comments

#187 - File locking for molecule cache to prevent corruption

Issue - State: open - Opened by rosemary-cresset over 2 years ago
Labels: bug

#186 - how to generate FF12MC forcefield ?

Issue - State: open - Opened by yhgon over 2 years ago

#185 - Enable option to increase hydrogen masses without subtracting from heavy atom

Issue - State: open - Opened by jchodera over 2 years ago - 1 comment
Labels: enhancement

#184 - Update to AmberTools21

Pull Request - State: closed - Opened by jchodera over 2 years ago - 1 comment

#182 - Add support for espaloma small molecule parameters

Pull Request - State: closed - Opened by jchodera over 2 years ago - 16 comments

#181 - Add support for espaloma small molecule parameters

Issue - State: closed - Opened by jchodera over 2 years ago

#180 - Fix glycam ffxml and conversion script

Pull Request - State: closed - Opened by zhang-ivy over 2 years ago - 8 comments

#179 - Bump codecov/codecov-action from 2.0.3 to 2.1.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago
Labels: dependencies

#170 - Failure to load charmm35_nowaters.xml in OpenMM 7.5 due to excessive memory use

Issue - State: open - Opened by apayne97 almost 3 years ago - 4 comments
Labels: bug, high-priority

#162 - Add padding to prevent naked charges

Issue - State: open - Opened by zhang-ivy about 3 years ago - 1 comment

#161 - ValueError: No template found for residue 1 (DC)

Issue - State: open - Opened by ghost about 3 years ago - 8 comments

#156 - Enable GLYCAM06j-1 forcefield conversion

Pull Request - State: closed - Opened by zhang-ivy over 3 years ago - 63 comments

#131 - add other force field in xml format

Pull Request - State: closed - Opened by lifewadwdv almost 4 years ago

#124 - Added warning for developers using `pip install -e .`

Pull Request - State: closed - Opened by dotsdl about 4 years ago - 4 comments

#118 - Add OPC water model

Issue - State: closed - Opened by jchodera about 4 years ago - 15 comments

#112 - Allow kwargs to be passed to force field generators (and then to SMIRNOFF ForceField)

Issue - State: open - Opened by aclyde11 about 4 years ago - 3 comments
Labels: enhancement

#84 - Add GBSA support for GAFF residue template generators

Issue - State: open - Opened by jchodera over 4 years ago - 5 comments

#75 - Include AMBER ff19SB

Issue - State: open - Opened by jchodera over 4 years ago - 16 comments