Materials modelling and computer simulation codes: Difference between revisions

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*[[AMBER -- Assisted Model Building with Energy Refinement]]
*[[AMBER -- Assisted Model Building with Energy Refinement]]
===B===
===B===
*[[BOSS]] - Biochemical and Organic Simulation System
*[[BOSS]] - '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem


===C===
===C===
*[[CASTEP]] density functional theory
*[[CASTEP]] Density functional theory
*[[CCP5 Program Library]]
*[[CCP5 Program Library]]
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[CHARMM]]: '''C'''hemistry at '''HAR'''vard '''M'''olecular '''M'''echanics
*[[CPMD]]: Carr-Parrinello MD
*[[CPMD]]: '''C'''arr-'''P'''arrinello '''M'''olecular '''D'''ynamics


===D===
===D===
*[[Dalton]]: Computational Chemistry
*[[Dalton]]: Computational chemistry
*[[DiMol2D]]: Molecular Dynamics Visualization
*[[DiMol2D]]: Molecular dynamics visualization
*[[DL_POLY]]: Molecular Simulation Package
*[[DL_POLY]]: Molecular simulation package
===G===
===G===
*[[Gaussian]]: Computational Chemistry
*[[Gaussian]]: Computational chemistry
*[[GROMACS]]: Classical MD
*[[GROMACS]]: Classical molecular dynamics
*[[GROMOS]]
*[[GROMOS]]


===L===
===L===
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[LAMMPS]]: Molecular dynamics simulator
===M===
===M===
*[[Materials Studio]]
*[[Materials Studio]]
*[[MCCCS Towhee]]
*[[MCCCS Towhee]]
*[[MCPRO]]
*[[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


===N===
===N===
*[[NAMD]]: Classical MD
*[[NAMD]]: Classical molecular dynamics
*[[NWChem]]: Computational Chemistry
*[[NWChem]]: Computational chemistry


===T===
===T===
*[[TINKER]]: Software Tools for Molecular Design
*[[TINKER]]: Software tools for molecular design
===V===
===V===
*[[VASP]]: Ab initio MD
*[[VASP]]: ''Ab-initio'' molecular dynamics
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[VMD]]: Molecular dynamics visualisation in 3-dimensions
===W===
===W===
*[[WIEN2K]]: Electronic structure calculation in solids
*[[WIEN2K]]: Electronic structure calculation in solids

Revision as of 12:22, 27 July 2007

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

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
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