Topic: forcefield-parameterization Goto Github
Some thing interesting about forcefield-parameterization
Some thing interesting about forcefield-parameterization
forcefield-parameterization,Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction
User: ajaymur91
forcefield-parameterization, Python-based library for easy force-field fitting
User: arvk
forcefield-parameterization,Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Organization: choderalab
Home Page: https://docs.espaloma.org/en/latest/
forcefield-parameterization,Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Organization: choderalab
Home Page: http://openforcefield.org
forcefield-parameterization,
Organization: hpqc-labs
forcefield-parameterization,MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions
User: jaclark5
Home Page: https://mapsci.readthedocs.io/
forcefield-parameterization,A Package for Parametrization of Molecular Mechanics Force Fields
User: jmorado
Home Page: https://paramol.readthedocs.io
forcefield-parameterization,The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
User: martimunicoy
Home Page: https://martimunicoy.github.io/peleffy
forcefield-parameterization,A compilation of benchmarks to validate the parameterization of peleffy (PELE Force Field Yielder).
User: martimunicoy
forcefield-parameterization,Tactic MMIC translator for OpenFF/MMSchema
Organization: molssi
forcefield-parameterization,A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Organization: nlesc-nano
forcefield-parameterization,Generate canonical molecule identifiers for quantum chemistry database
Organization: openforcefield
Home Page: https://cmiles.readthedocs.io
forcefield-parameterization,Fragment molecules for quantum mechanics torsion scans
Organization: openforcefield
Home Page: https://fragmenter.readthedocs.io/en/latest/
forcefield-parameterization,The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Organization: openforcefield
Home Page: http://openforcefield.org
forcefield-parameterization,Differentiate all the things!
User: proteneer
forcefield-parameterization,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.
User: quantaosun
forcefield-parameterization,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.
User: salrodgom
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