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
Aug 16, 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
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Physical validation of molecular simulations
Quantum to Molecular Mechanics (Q2MM)
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
↪️ QM/MM interfacing in Python ↩️
Scripts to prepare and analyze molecular dynamics simulations
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Molecular Mechanics Interoperable Components
Code for the paper "Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations" and Bachelor's Thesis "Cluster Analysis on the Results of Molecular Simulation of the Water Adsorption Process on Atmospheric Particulate Models"
Tactic MMIC for energy optimization using gmx
A python GROMACS interface for MD simulations of organic molecular crystals
A collection of tutorials for the analysis of nanocrystals.
Tactic MMIC translator for OpenFF/MMSchema
A specification for particle & molecular mechanics
Optical Centrifuge for Diatomic Molecules
Tactic MMIC translator for ParmEd/MMSchema
Tactic MMIC translator for QCSchema/MMSchema
Tactic MMIC for force field parameter assignment with gmx
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