ligandparam

Documentation

  • 1. Overview over LigandParametrization
  • 2. Installation Instructions
  • 3. Parametrization Recipes:
  • 4. Available Parametrization Stages
  • 5. Input and Output Utilities
  • 6. Multi-State RESP Fitting
  • 7. Examples
ligandparam
  • Overview: module code

All modules for which code is available

  • ligandparam.io.coordinates
  • ligandparam.io.gaussianIO
  • ligandparam.io.leapIO
  • ligandparam.multiresp.endstate
  • ligandparam.multiresp.functions
  • ligandparam.multiresp.intermolequiv
  • ligandparam.multiresp.mdinutils
  • ligandparam.multiresp.parmhelper
  • ligandparam.multiresp.residueresp
  • ligandparam.multiresp.respfunctions
  • ligandparam.stages.abstractstage
  • ligandparam.stages.charge
  • ligandparam.stages.gaussian
  • ligandparam.stages.initialize
  • ligandparam.stages.leap
  • ligandparam.stages.parmchk
  • ligandparam.stages.resp
  • ligandparam.stages.typematching

© Copyright 2024, Zeke Piskulich.

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