openforcefield

There are 0 repository under openforcefield topic.

• openforcefield / openff-evaluator

  A physical property evaluation toolkit from the Open Forcefield Consortium.

  openforcefieldphysical-propertiesforcefieldforce-fieldvalidationassessmentopenmmthermoml
  Language:Python 50
• PyGromosTools

  rinikerlab / PyGromosTools

  This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

  apicomputational-chemistryenergy-minimizationgromosmdmolecular-dynamicsopenforcefieldprotein-simulationspythonrdkitsimulationstochastic-dynamicswrapper
  Language:Python 16

• martimunicoy / peleffy

  The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

  pelepythonforcefield-parameterizationopenforcefieldopls
  Language:Python 12

• openforcefield / openforcefield.org

  Hugo website source for openforcefield.org

  hugokubeopenforcefieldwebsite
  Language:JavaScript 7

• MolSSI / mmic_openff

  Tactic MMIC translator for OpenFF/MMSchema

  mmschemastandardsopenforcefieldsmirnoff-force-fieldforcefield-parameterizationinteroperabilitymolecular-mechanicsmmic
  Language:Python 1

• timbernat / polymerist

  Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools

  molecular-dynamicsopenforcefieldpolymerscience
  Language:Python 1

• martimunicoy / peleffy-benchmarks

  A compilation of benchmarks to validate the parameterization of peleffy (PELE Force Field Yielder).

  pelebenchmarksforcefield-parameterizationopenforcefield
  Language:Jupyter Notebook 0