13 skills found
openforcefield / Openff ToolkitThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
choderalab / EspalomaExtensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
proteneer / TimemachineDifferentiate all the things!
openforcefield / Openff FragmenterFragment molecules for quantum mechanics torsion scans
JMorado / ParaMolA Package for Parametrization of Molecular Mechanics Force Fields
openforcefield / CmilesGenerate canonical molecule identifiers for quantum chemistry database
choderalab / TorsionfitBayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
quantaosun / NAMD MDOpen 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.
martimunicoy / PeleffyThe peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
nlesc-nano / Auto FOXA library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
openforcefield / Open Forcefield DataDatasets for open forcefield parameterization and development
arvk / EZFFPython-based library for easy force-field fitting
caltechmsc / Dreid TyperA high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.
