Materials modelling and computer simulation codes

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[edit] A

• AMBER -- Assisted Model Building with Energy Refinement

[edit] B

• BOSS - Biochemical and Organic Simulation System

[edit] C

• CASTEP Density functional theory
• CCP5 Program Library
• CHARMM: Chemistry at HARvard Molecular Mechanics
• CPMD: Carr-Parrinello Molecular Dynamics

[edit] D

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

[edit] E

• ESPResSo: Extensible Simulation Package for Research on Soft matter

[edit] G

• Gaussian: Computational chemistry
• gdpc: molecular dynamics visualisation
• GROMACS: Classical molecular dynamics
• GROMOS

[edit] H

• HOOMD: Highly Optimized Object Oriented Molecular Dynamics.

[edit] I

• IMD classical molecular dynamics

[edit] L

• LAMMPS: Molecular dynamics simulator

[edit] M

• MACSIMUS MACromolecule SIMUlation Software
• Materials Studio
• MCCCS Towhee
• MCPRO
• Moldy A general-purpose molecular dynamics simulation program.
• Molecular Workbench Interactive simulations
• Moscito molecular dynamics
• Music Multipurpose Simulation Code

[edit] N

• NAMD: Classical molecular dynamics
• NWChem: Computational chemistry

[edit] O

• ORAC molecular dynamics

[edit] P

• Protein Explorer molecular graphics

[edit] R

• RasMol molecular graphics

[edit] S

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

[edit] T

• TINKER: Software tools for molecular design

[edit] V

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

[edit] W

• WIEN2K: Electronic structure calculation in solids

[edit] X

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

[edit] Y

• YASARA