Materials modelling and computer simulation codes

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A

B

  • BOSS - Biochemical and Organic Simulation System

C

D

  • Dalton: Computational chemistry
  • DiMol2D: Molecular dynamics visualization
  • DL_POLY: Molecular simulation package

G

L

  • LAMMPS: Molecular dynamics simulator

M

N

  • NAMD: Classical molecular dynamics
  • NWChem: Computational chemistry

O

  • ORAC molecular dynamics

P

R

S

  • SIESTA: Spanish Initiative for Electronic Simulations with Thousands of Atoms

T

  • TINKER: Software tools for molecular design

V

  • VASP: Ab-initio molecular dynamics
  • VMD: Molecular dynamics visualisation in 3-dimensions

W

  • WIEN2K: Electronic structure calculation in solids

X

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

Y