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topology-building

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rinikerlab / restraintmaker

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Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a script layer or as an interactive plugin for PyMol. Features are different selection modes and Optimizers to distribute restraints.

python interactive pymol-plugin python3 md-simulations free-energy-calculations restraints topology-building system-generation
  • Updated Oct 27, 2022
  • Python

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