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force-field-optimization

Here are 4 public repositories matching this topic...

torchmd / mdgrad

Pytorch differentiable molecular dynamics

polymer chemistry molecular-dynamics statistical-mechanics physics-simulation quantum-dynamics graph-neural-networks force-field-optimization differentiable-simulations quantum-isomerization

Updated Sep 5, 2022
Python

ericchansen / q2mm

Quantum to Molecular Mechanics (Q2MM)

quantum schrodinger optimal-parameters force-fields molecular-mechanics force-field-optimization

Updated Mar 12, 2023
Python

mcsorkun / Conformer-Search

A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.

cheminformatics rdkit uff force-field-optimization conformer-search

Updated May 29, 2020
Python

dowlinglab / HFC-FFO

Machine Learning Enabled Development of Accurate Force Fields for Hydrofluorocarbons

machine-learning force-field-optimization

Updated Sep 26, 2024
Jupyter Notebook

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