There is a newer version of the record available.

Published January 15, 2020 | Version 0.7.0
Software Open

openmm/openmm-forcefields: User-specified partial charges, SystemGenerator support for periodic and non-periodic topologies, and minor bugfixes

Authors/Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. Chodera Lab // MSKCC
  • 3. @choderalab

Description

  • If Molecule objects contain nonzero partial charges, these are used instead of generating new partial charges
  • Fix bug in default periodic_forcefield_kwargs and nonperiodic_forcefield_kwargs

Files

openmm/openmm-forcefields-0.7.0.zip

Files (36.4 MB)

Name Size Download all
md5:97263046e7a4dc6cec3f7858e614adb8
36.4 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/openmm/openmm-forcefields/tree/0.7.0 (URL)