Materials modelling and computer simulation codes

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A

C

  • CHARMM: Chemistry at HARvard Molecular Mechanics
  • CPMD: Carr-Parrinello MD

D

  • Dalton: Computational Chemistry
  • DiMol2D: Molecular Dynamics Visualization
  • DL_POLY: Molecular Simulation Package

G

L

  • LAMMPS: Molecular Dynamics Simulator

M

N

  • NAMD: Classical MD
  • NWCHEM: Computational Chemistry

V

  • VASP: Ab initio MD
  • VMD: Molecular Dynamics Visualization in 3D

W

  • WIEN2K: Electronic structure calculation in solids

X

  • XCrysDen: Crystalline and molecular structure visualisation
  • X-PLOR: Computational structural biology