forcefield-parameterization

There are 0 repository under forcefield-parameterization 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

• choderalab / espaloma

  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

  forcefield-parameterizationgraph-learning
  Language:Python 200

• proteneer / timemachine

  Differentiate all the things!

  forcefield-parameterizationfree-energy-calculationsmolecular-dynamics
  Language:Python 139

• openforcefield / openff-fragmenter

  Fragment molecules for quantum mechanics torsion scans

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

  JMorado / ParaMol

  A Package for Parametrization of Molecular Mechanics Force Fields

  parameterizationforcefield-parameterizationforcefieldambercharmm
  Language:Python 26

• openforcefield / cmiles

  Generate canonical molecule identifiers for quantum chemistry database

  cheminformaticsquantum-chemistryforcefieldforcefield-parameterizationdatabase
  Language:Jupyter Notebook 23

• 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

• martimunicoy / peleffy

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

  pelepythonforcefield-parameterizationopenforcefieldopls
  Language:Python 12

• quantaosun / NAMD-MD

  Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand simulation.

  forcefield-parameterizationmolecular-dynamics-simulation
  Language:Jupyter Notebook 10

• nlesc-nano / auto-FOX

  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

  quantum-mechanicssciencechemistrymolecular-mechanicsforcefield-parameterizationforcefieldpython
  Language:Python 7

• arvk / EZFF

  Python-based library for easy force-field fitting

  molecular-dynamicsforcefield-parameterizationforcefieldgenetic-algorithm
  Language:Python 5

• ajaymur91 / pucker-correction

  Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction

  forcefieldforcefield-parameterizationnon-canonicalpeptidesprolinering-puckering
  Language:Shell 4

• HPQC-LABS / betaFit

  computational-chemistrycomputational-physicscurve-fittingdiatomic-moleculesenergyfittingforcefieldforcefield-parameterizationleast-square-regressionleast-squaresmachine-learningmathematicsmolecular-dynamicspotentialquantumquantum-chemistryquantum-mechanicsspectroscopystatistical-analysisstatistics
  Language:Roff 1

• MolSSI / mmic_openff

  Tactic MMIC translator for OpenFF/MMSchema

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

• salrodgom / FLAMA

  This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP or LAMMPS program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3 and Pb(MA,FA,Cs)(Br,I)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.

  fittingforcefield-parameterizationgenetic-algorithm
  Language:Fortran 1

• jaclark5 / mapsci

  MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

  forcefield-parameterizationsimulation-modeling
  Language:Python 0

• martimunicoy / peleffy-benchmarks

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

  pelebenchmarksforcefield-parameterizationopenforcefield
  Language:Jupyter Notebook 0