Published January 25, 2020
| Version 0.7.1
Software
Open
openmm/openmm-forcefields: Fix GAFF AM1-BCC charging bug for some molecules
Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. Chodera Lab // MSKCC
- 3. @choderalab
Description
- When using the OpenEye toolkit, some molecules failed to charge with GAFF. See https://github.com/openforcefield/openforcefield/issues/492
- Removed most perses_jacs_systems, updating the remaining ones with inputs used in AMBER-TI publication, https://pubs.acs.org/doi/10.1021/acs.jcim.9b00105
- Fix a bug where some molecules with pyramidal atoms would cause exceptions when read from cache
Files
openmm/openmm-forcefields-0.7.1.zip
Files
(33.0 MB)
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md5:e003587071da158aedc5e447e8783a4c
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Additional details
Related works
- Is supplement to
- https://github.com/openmm/openmm-forcefields/tree/0.7.1 (URL)