There is a newer version of the record available.

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)

Name Size Download all
md5:884715843328f90b6e1c959f6a9c9cff
208.9 kB Preview Download

Additional details