Materials modelling and computer simulation codes: Difference between revisions

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*[[DL_POLY]]: Molecular Simulation Package
===A===
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[AMBER -- Assisted Model Building with Energy Refinement]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
===C===
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
===D===
*[[Dalton]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry
*[[DiMol2D]]: Molecular Dynamics Visualization
*[[DL_POLY]]: Molecular Simulation Package
===G===
*[[Gaussian]]: Computational Chemistry
*[[Gaussian]]: Computational Chemistry
*[[GROMACS]]: Classical MD
===L===
*[[LAMMPS]]: Molecular Dynamics Simulator
===M===
*[[Materials Studio]]
*[[Molecular Workbench]]: Interactive simulations
===N===
*[[NAMD]]: Classical MD
*[[NWCHEM]]: Computational Chemistry
*[[NWCHEM]]: Computational Chemistry
*[[DiMol2D]]: Molecular Dynamics Visualization
===V===
*[[Molecular Workbench]]: Interactive simulations
*[[VASP]]: Ab initio MD
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[VMD]]: Molecular Dynamics Visualization in 3D
===W===
*[[WIEN2K]]: Electronic structure calculation in solids
===X===
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[X-PLOR]]: Computational structural biology

Revision as of 17:04, 26 February 2007

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
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