Sample codes for my CUDA programming book

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Graphics Processing Units Molecular Dynamics

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 follow the "Releases" link below.

Sample codes for my book on molecular dynamics simulation

RadonPy is a Python library to automate physical property calculations for polymer informatics.

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

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

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

LAMMPS tutorials for both beginners and advanced users

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

Molecular dynamics simulation software

An open source Python framework for transition interface and path sampling calculations.

Software for automated molecular dynamics exploration

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.

Guide for Molecular dynamics (MD) simulations with AMBER Software on ASU Sol cluster

Fully automated high-throughput MD pipeline

This repository provides scripts for running NPT MD simulations using OpenMM, specifically designed for use on the PHX cluster.

Monte Carlo and Molecular Dynamics Simulation Package