OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http://dx.doi.org/10.1021/jp004071w
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Aug 11, 2017 - Python
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opls
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This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
vasp
density-functional-theory
high-performance-computing
quip
lammps
active-learning
opls
molten-salt
scan-xc
gaussian-approximation-potential
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Updated
Aug 24, 2023 - Python
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
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Updated
Aug 8, 2024 - Python
molecular-dynamics
molecular-dynamics-simulation
monte-carlo-simulation
opls
alchemical-free-energy-calculations
opls-aa
cm1a
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Oct 15, 2024 - Python
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
molecular-dynamics
open-science
coarse-grained-molecular-dynamics
lammps
amber
opls
force-fields
molecule-builder
molecule-editor
lammps-script-creator
lammps-data
lammps-tool
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Updated
Oct 26, 2024 - Python
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