openmm-polen
POLEN — POLarizable Embedding of Neural-network potentials.
POLEN is an ML/MM framework for OpenMM in which a machine-learning interatomic potential (e.g. MACE) describes a region of interest embedded in the AMOEBA polarizable force field, with mutual polarization between the two regions (MuPE, Mutual Polarizable Embedding), periodic boundary conditions (PME) and GPU support. In the MuPE(ML) variant, atomic multipoles, valence (charge-penetration) parameters and polarizabilities of the ML region are predicted by a neural network at every step.
This is a placeholder release that reserves the package name while the code and the accompanying paper are being finalized. The first functional release will be announced at https://github.com/cmobiolab/polen.
License: GNU Lesser General Public License v3.0 or later (LGPL-3.0-or-later).
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Release files for openmm-polen 0.0.1
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Source distribution (sdist)
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| openmm_polen-0.0.1.tar.gz | 15.7 kB | Details |
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| openmm_polen-0.0.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 32.9 kB
Release files / openmm_polen-0.0.1.tar.gz
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