PELE Force Field Yielder

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates. The current supported force fields are:

• The following force field from the Open Force Field toolkit:

  • openff_unconstrained-2.0.0.offxml

  • openff_unconstrained-1.3.0.offxml

  • openff_unconstrained-1.2.1.offxml

  • openff_unconstrained-1.2.0.offxml

  • openff_unconstrained-1.1.1.offxml

  • openff_unconstrained-1.1.0.offxml

  • openff_unconstrained-1.0.1.offxml

  • openff_unconstrained-1.0.0.offxml

• OPLS2005

It also generates other files required by PELE such as rotamer libraries or solvent templates.

User guide

• Installation
• Release History
• Generate PELE parameter files
• Examples

API documentation

• Topology representations
• Forcefield methods
• Template handlers
• Solvent models