molecular-dynamics-simulation topic

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

MobleyLab

Sample codes for my CUDA programming book

brucefan1983

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or...

Allen-Tildesley

A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

SciML

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

choderalab

MDAnalysis is a Python library to analyze molecular dynamics simulations.

MDAnalysis

Molecular dynamics simulation software

SENPAI-Molecular-Dynamics

Graphics Processing Units Molecular Dynamics

brucefan1983

Monte Carlo and Molecular Dynamics Simulation Package

khavernathy

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

theochem