Graphics Processing Units Molecular Dynamics
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Updated
Jun 15, 2024 - Cuda
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Graphics Processing Units Molecular Dynamics
LAMMPS tutorials for both beginners and advanced users
Open source library to work with molecular systems
This repository provides scripts for running NPT MD simulations using OpenMM, specifically designed for use on the PHX cluster.
Things I've learning in Computational Chemistry
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
A user friendly system for molecular dynamics in both aqueous and membrane-like environment.
Polymer chain simulation: Linear or circular configurational, optional and adjustable EV.
Molecular Dynamic on water using Fortran
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
SAPT energy calculator built using MDAnalysis and Psi4
Repository of the gromacstutorials webpage
Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/
ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
mirrored from https://gitlab.com/ccp5/dl-poly/
SIRAH Force Field
Comprehensive resource for molecular studies, featuring SQL scripts for ChEMBL database analysis and detailed molecular dynamics simulation protocols. Ideal for computational chemistry and drug discovery research.