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