Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Updated
Jun 29, 2024 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
Scripts to prepare and analyze molecular dynamics simulations
Physical validation of molecular simulations
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.
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"
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
Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
Strategy MMIC translator for MMSchema
Tactic MMIC translator for MDAnalysis/MMSchema
Tactic MMIC translator for ParmEd/MMSchema
Strategy MMIC for energy optimization
Tactic MMIC translator for OpenFF/MMSchema
A specification for particle & molecular mechanics
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