There is a newer version of the record available.

Published June 28, 2024 | Version 2024.6.27
Software Open

molssi-seamm/seamm_ff_util: Support for customized forcefields and enhanced citations

Authors/Creators

  • 1. @MolSSI
  • 2. @pyupio

Description

  • Added support for local forcefields files which can either be used directly or included by existing files.
  • Added URI handler to support local files
  • Added support for BibTex references in forcefield files, and automatically adding citations to the Reference Handler.
  • Add 'fragments' section to forcefields for atom-typing via a fragment or entire molecule. This supports using LigParGen for OPLS-AA forcefields.

Files

molssi-seamm/seamm_ff_util-2024.6.27.zip

Files (411.1 kB)

Name Size Download all
md5:cfbf34fd95962b219a0177245492f8fa
411.1 kB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/molssi-seamm/seamm_ff_util/tree/2024.6.27 (URL)