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 18, 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.
Tinker: Software Tools for Molecular Design
Cheminformatics course at [Ho Chi Minh City University of Technology and Education (HCMUTE)
Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
Molecular Mechanics in OCaml
Scripts to prepare and analyze molecular dynamics simulations
Transfer Li ions from cathode to anode in MD simulations
Physical validation of molecular simulations
Van der Waals 3D grid initialization benchmark
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
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)
Tinker9: Next Generation of Tinker with GPU Support
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"
Multi-Methods for Molecules and Condensed Systems
A collection of tutorials for the analysis of nanocrystals.
Optical Centrifuge for Diatomic Molecules
Quantum to Molecular Mechanics (Q2MM)
A python GROMACS interface for MD simulations of organic molecular crystals
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