Simulation Tools


VASP

The Vienna Ab-initio Simulation Package, a plane-wave method using pseudopotentials or PAW potentials. Executables are in /home/Tools/bin in k-point (kvasp) and gamma-point (gvasp) serial and MPI versions (pkvasp,pgvasp).
Homepage, HTML documentation

IMD

The ITAP Molecular Dynamics Program performs classical MD using a variety of potential types
Homepage User Guide

ATAT

The Alloy Theoretic Automated Toolkit handles cluster expansions and Monte Carlo for alloy structure modeling
Manual, PDF

NAMD

Biomolecular molecular dynamics simulation including CHARMM force field
Homepage, User's guide, Tutorials