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graeter-group / grappa

A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM
https://arxiv.org/abs/2404.00050
GNU General Public License v3.0
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focus in parameterize_topology v1 #16

Closed ehhartmann closed 7 months ago

ehhartmann commented 7 months ago

will require kimmdy update for Topology.get_neighbors method