Published September 9, 2020
| Version 1.2.1
Software
Open
openforcefield/openforcefields: Version 1.2.1 "Parsley" Update
- 1. @openforcefield
- 2. @volkamerlab + @choderalab
Description
This bugfix release manually changes two bond force constants (b24
and b27
) to resolve an issue seen in propyne substituents when using hydrogen mass repartitioning with a 4fs timestep. Full details are available at https://github.com/openforcefield/openforcefields/issues/19 and in the reproduce_propyne_hmr.ipynb
notebook in the release assets on GitHub.
Files
openforcefield/openforcefields-1.2.1.zip
Files
(208.9 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openforcefields/tree/1.2.1 (URL)