The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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Updated
Jun 14, 2024 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Tinker: Software Tools for Molecular Design
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Quantum to Molecular Mechanics (Q2MM)
Tinker9: Next Generation of Tinker with GPU Support
Physical validation of molecular simulations
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
↪️ QM/MM interfacing in Python ↩️
A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
Molecular Mechanics Interoperable Components
Tactic MMIC for energy optimization using gmx
This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
A python GROMACS interface for MD simulations of organic molecular crystals
Scripts to prepare and analyze molecular dynamics simulations
Tactic MMIC translator for MDAnalysis/MMSchema
Tactic MMIC translator for ParmEd/MMSchema
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Tactic MMIC translator for QCSchema/MMSchema
A collection of tutorials for the analysis of nanocrystals.
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