forcefield-parameterization

There are 18 repositories 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

    Language:Python3113889590

  • choderalab/espaloma

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

    Language:Python210178823

  • proteneer/timemachine

    Differentiate all the things!

    Language:Python1381422617

  • openforcefield/openff-fragmenter

    Fragment molecules for quantum mechanics torsion scans

    Language:Python41123913
  • ParaMol

    JMorado/ParaMol

    A Package for Parametrization of Molecular Mechanics Force Fields

    Language:Python28373

  • openforcefield/cmiles

    Generate canonical molecule identifiers for quantum chemistry database

    Language:Jupyter Notebook237317

  • choderalab/torsionfit

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

    Language:Rich Text Format191395

  • martimunicoy/peleffy

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

    Language:Python123798

  • 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.

    Language:Jupyter Notebook10117

  • nlesc-nano/auto-FOX

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

    Language:Python94468

  • arvk/EZFF

    Python-based library for easy force-field fitting

    Language:Python52235

  • ajaymur91/pucker-correction

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

    Language:Shell4110

  • HPQC-LABS/betaFit

    Language:Roff1411

  • MolSSI/mmic_openff

    Tactic MMIC translator for OpenFF/MMSchema

    Language:Python142

  • Ray16/ai-sci-hackathon-2024-molecular-nexus

    Graph neural network for OPLS force field parameterization

    Language:Python1000

  • 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.

    Language:Fortran1301

  • jaclark5/mapsci

    MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

    Language:Python0110

  • martimunicoy/peleffy-benchmarks

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

    Language:Jupyter Notebook0270