Software Open Access
openforcefield/openforcefields: Version 1.2.1 "Parsley" Update
Jeff Wagner; Matt Thompson; David Dotson; hyejang; Jaime Rodríguez-Guerra
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.
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openforcefield/openforcefields-1.2.1.zip
md5:884715843328f90b6e1c959f6a9c9cff |
208.9 kB | Download |
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- Publication date:
- September 9, 2020
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- Other (Open)