nsf-grant-che-1738979

There are 0 repository under nsf-grant-che-1738979 topic.

• openforcefield / openff-toolkit

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

  molecular-dynamicsforce-fieldsopenmmamberchemical-environment-perceptionsmirnoff-force-fieldmolecular-mechanicsnsf-grant-che-1738979open-force-field-consortiumforcefieldforcefield-parameterization
  Language:Python 298

• openforcefield / openff-fragmenter

  Fragment molecules for quantum mechanics torsion scans

  force-fieldforcefieldforcefield-parameterizationnsf-grant-che-1738979
  Language:Python 42

• choderalab / torsionfit

  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

  bayesian-inferencensf-grant-che-1738979forcefieldtorsionsforce-fieldforcefield-parameterizationuncertainty-quantification
  Language:Rich Text Format 19

• choderalab / thresholds

  Utilities for determining maximum tolerable timesteps. See https://doi.org/10.3390/e20050318

  molecular-dynamicslangevin-dynamicsstability-thresholdprobabilistic-bisectionnsf-grant-che-1738979
  Language:Python 6