nsf-grant-che-1738979

Here are 3 public repositories matching this topic...

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at https://open-forcefield-toolkit.readthedocs.io

molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium

Updated Nov 1, 2024
Python

openforcefield / openff-fragmenter

Star

Fragment molecules for quantum mechanics torsion scans

force-field forcefield nsf-grant-che-1738979 forcefield-parameterization

Updated Oct 7, 2024
Python

choderalab / thresholds

Star

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

molecular-dynamics langevin-dynamics nsf-grant-che-1738979 stability-threshold probabilistic-bisection

Updated Sep 20, 2021
Python

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