molecular-mechanics topic
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
tinker
Tinker: Software Tools for Molecular Design
tinker9
Tinker9: Next Generation of Tinker with GPU Support
q2mm
Quantum to Molecular Mechanics (Q2MM)
CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
physical_validation
Physical validation of molecular simulations
boltzmann_generators
A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder