choderalab/espaloma

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

Language: Python - Size: 13.4 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 239 - Forks: 27

proteneer/timemachine

Differentiate all the things!

Language: Python - Size: 19.3 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 150 - Forks: 18

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: Python - Size: 218 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 340 - Forks: 98

openforcefield/openff-fragmenter

Fragment molecules for quantum mechanics torsion scans

Language: Python - Size: 829 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 43 - Forks: 14

martimunicoy/peleffy

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

Language: Python - Size: 13.9 MB - Last synced at: about 1 month ago - Pushed at: 3 months ago - Stars: 12 - Forks: 8

nlesc-nano/auto-FOX

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

Language: Python - Size: 723 MB - Last synced at: 20 days ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 8

jaclark5/mapsci

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

Language: Python - Size: 340 KB - Last synced at: 3 months ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0

arvk/EZFF

Python-based library for easy force-field fitting

Language: Python - Size: 2.84 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 5 - Forks: 5

Ray16/ai-sci-hackathon-2024-molecular-nexus Fork of uchicago-dsi/ai-sci-hackathon-2024

Graph neural network for OPLS force field parameterization

Language: Python - Size: 65 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0

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 Notebook - Size: 5.19 MB - Last synced at: about 1 year ago - Pushed at: almost 2 years ago - Stars: 10 - Forks: 7

JMorado/ParaMol

A Package for Parametrization of Molecular Mechanics Force Fields

Language: Python - Size: 14.1 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 22 - Forks: 3

choderalab/torsionfit

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

Language: Rich Text Format - Size: 256 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 19 - Forks: 5

HPQC-LABS/betaFit

Language: Roff - Size: 12.8 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 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.

Language: Fortran - Size: 489 KB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 1

openforcefield/cmiles

Generate canonical molecule identifiers for quantum chemistry database

Language: Jupyter Notebook - Size: 15.1 MB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 23 - Forks: 7

ajaymur91/pucker-correction

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

Language: Shell - Size: 735 KB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 4 - Forks: 0

MolSSI/mmic_openff

Tactic MMIC translator for OpenFF/MMSchema

Language: Python - Size: 861 KB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

martimunicoy/peleffy-benchmarks

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

Language: Jupyter Notebook - Size: 40.6 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0