Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
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
#193 - Both small molecule parameter generation method in official openmm document section 3.6.3 are not working
Issue -
State: closed - Opened by OkKakao about 2 years ago
- 1 comment
#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
#183 - Could we pull molecule identities from the PDB Chemical Component Dictionary if they are not found?
Issue -
State: open - Opened by jchodera over 2 years ago
#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
#152 - ValueError: No template found for residue 165 (BNZ). The set of atoms is similar to HID, but it is missing 11 atoms.
Issue -
State: open - Opened by ZeroDesigner over 3 years ago
- 6 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