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GitHub topics: nsf-grant-che-1738979

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: 8 days ago - Pushed at: 8 days ago - Stars: 350 - Forks: 100

openforcefield/openff-fragmenter

Fragment molecules for quantum mechanics torsion scans

Language: Python - Size: 831 KB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 45 - Forks: 15

choderalab/torsionfit

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

Language: Rich Text Format - Size: 256 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 19 - Forks: 5

choderalab/thresholds

Utilities for determining maximum tolerable timesteps. See https://doi.org/10.3390/e20050318

Language: Python - Size: 18.6 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 1

Related Keywords
nsf-grant-che-1738979 4 forcefield 3 forcefield-parameterization 3 molecular-dynamics 2 force-field 2 stability-threshold 1 probabilistic-bisection 1 langevin-dynamics 1 uncertainty-quantification 1 torsions 1 bayesian-inference 1 smirnoff-force-field 1 openmm 1 open-force-field-consortium 1 molecular-mechanics 1 force-fields 1 chemical-environment-perception 1 amber 1