hps package

Subpackages

• hps.core package
  • Submodules
  • hps.core.geometry module
  • hps.core.models module
  • hps.core.system module
  • Module contents
• hps.dynamics package
  • Submodules
  • hps.dynamics.dynamics module
  • Module contents
• hps.parameters package
  • Submodules
  • hps.parameters.model_parameters module
    • Note on hps (lambda) in urry scale:
  • Module contents
• hps.reporter package
  • Submodules
  • hps.reporter.hps_reporter module
  • Module contents

Module contents

Python library to run CG model simulations of IDPs using the OpenMM toolkit

hpsOpenMM is a Python library to run CG simulations using OpenMM toolkit. The library offers flexibility for creating CG model that can be customised to implemented different potential model.

Considering an input structure, the library automatizes the creation of forces to specify it.

The library offers methods to tailor forcefield parameter for each force term.

hpsOpenMM is divided in three main classes:

1. geometry

2. models

3. system

The first class, geometry, contains methods to calculate the geometrical parameters from the input structures.

The library is open-source and offers flexibility.