OpenMMForceFields

OpenMMForceFields provides support for AMBER, CHARMM, OpenFF, and Espaloma force fields and small molecule parameterization with GAFF, Espaloma, and Open Force Field Toolkit for OpenMM. An overview and examples of using these features can be found in the User Guide, while the API Reference provides more detailed information about the small molecule parameterization API.

• User Guide
  • Using the Amber and CHARMM biopolymer force fields
  • Using Amber GAFF 1.x and 2.x for small molecules
  • Using the Open Force Field Initiative SMIRNOFF small molecule force fields
  • Using espaloma to generate small molecule force fields
  • Automating force field management with SystemGenerator
• API Reference
  • EspalomaTemplateGenerator
  • GAFFTemplateGenerator
  • SMIRNOFFTemplateGenerator
  • SystemGenerator