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, …

Data and code for graph neural network accelerated molecular dynamics

Best Practices article intended for LiveCoMS

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…

Deep learning for molecules and materials book

Quantum Mechanical Bespoke Force Field Derivation Toolkit

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Python-based library for easy force-field fitting