A python library with tools for the Molecular Simulation

This package is a python library with tools for the Molecular Simulation – Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

General informations about functions can be found in our wiki and usage example for many general functions and theire relations are shown in jupyter notebooks in the examples in the example folder.

Content

• GROMOS wrappers

  • GromosXX wrapper: for simulation execution
  • GromosPP wrapper: for GROMOS++ program usage

• File handling of all GROMOS file types for automated creation/modification/analysis :

  • coordinate files CNF:

    • read and analyse CNF files

    • generate CNF files from RDKit

    • generate CNF files from SDF

      cnf = Cnf(input_value=”file_name”)
      print(cnf.GENBOX)

  • topology

     

     

     

    To finish reading, please visit source site