Software Open Access
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.
Name | Size | |
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openforcefield/openforcefields-1.2.1.zip
md5:884715843328f90b6e1c959f6a9c9cff |
208.9 kB | Download |
All versions | This version | |
---|---|---|
Views | 947 | 79 |
Downloads | 61 | 3 |
Data volume | 9.7 MB | 626.8 kB |
Unique views | 649 | 66 |
Unique downloads | 55 | 3 |