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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
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ehhartmann
closed
7 months ago
ehhartmann
commented
7 months ago
will require kimmdy update for Topology.get_neighbors method
will require kimmdy update for Topology.get_neighbors method