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atom-typing

Here are 2 public repositories matching this topic...

mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

python molecular-dynamics molecular-simulation force-field foyer atom-typing disseminating-forcefields

Updated Nov 14, 2024
Python

nlesc-nano / MATCH

An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program

chemistry perl force-fields partial-charges parameterization molecular-graph atom-typing

Updated Mar 14, 2022
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