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conda-forge.org : pycgtool
PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of small molecules, for example for simulations using the popular MARTINI model. It generates coarse-grained model parameters from atomistic simulation trajectories using a user-provided mapping. Equilibrium values and force constants of bonded terms are calculated by Boltzmann Inversion of bond distributions collected from the input trajectory.
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Source
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purl: pkg:conda/pycgtool
Keywords: coarse-grained-molecular-dynamics, computational-chemistry, gromacs, molecular-dynamics, python, science
License: GPL-3.0-only
Latest release: about 2 years ago
First release: over 2 years ago
Stars: 44 on GitHub
Forks: 10 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 20 days ago