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Generate coarse-grained molecular dynamics models from atomistic trajectories.

copied from cf-staging / pycgtool

Installers

  • linux-64 v2.0.0
  • osx-64 v2.0.0
  • win-64 v2.0.0

conda install

To install this package run one of the following:
conda install conda-forge::pycgtool

Description

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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