Updated 6 months ago
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Updated 6 months ago
auto-fox
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Updated 6 months ago
open3spn2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM