Materials modelling and computer simulation codes: Difference between revisions

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===A===
===A===
*[[AMBER -- Assisted Model Building with Energy Refinement]]
*[[AMBER -- Assisted Model Building with Energy Refinement]]
===B===
*[[BOSS]]
===C===
===C===
*[[CASTEP]] density functional theory.
*[[CASTEP]] density functional theory.
Line 19: Line 21:
===M===
===M===
*[[Materials Studio]]
*[[Materials Studio]]
*[[MCPRO]]
*[[Moldy]] a general-purpose molecular dynamics simulation program.
*[[Moldy]] a general-purpose molecular dynamics simulation program.
*[[Molecular Workbench]] Interactive simulations
*[[Molecular Workbench]] Interactive simulations

Revision as of 14:26, 26 April 2007

A

B

C

  • CASTEP density functional theory.
  • 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

T

  • TINKER: Software Tools for Molecular Design

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
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