/tools/pycgtool
pycgtool
jag1g13/pycgtool
65 stars14 forksPythonAdded February 4, 2026
summary
PyCGTOOL is a software tool designed to generate coarse-grained molecular dynamics models from atomistic simulation trajectories. It aids in parametrizing coarse-grained molecular mechanics models, allowing for efficient testing of different mapping and bond topologies.
description
Generate coarse-grained molecular dynamics models from atomistic trajectories.
topics
molecular-dynamicscoarse-grained-molecular-dynamicsgromacspythoncomputational-chemistryscience
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