Materials modelling and computer simulation codes: Difference between revisions

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m (→‎P: Added an internal link to PINY_MD.)
(Changed page to a wikitable.)
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===A===
The following is a sortable list (click on the icon next to the column title)  of software
*[[AMBER -- Assisted Model Building with Energy Refinement]]
{| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0"
===B===
|-
*[[BOSS]] - '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem
! Computer program !! Focus !! class="unsortable" | Notes !! License 
|-
|[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]]
|
|Assisted Model Building with Energy Refinement
|
|-
|[[BOSS]]
|
| '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem
|
|-
|[[CASTEP]]
| [[Density-functional theory]]
|
|
|-
|[[CCP5 Program Library]]
|
|
|
|-
|[[CHARMM]]
|
|'''C'''hemistry at '''HAR'''vard '''M'''olecular '''M'''echanics
|
|-
|[[CPMD]]
|
|'''C'''arr-'''P'''arrinello '''M'''olecular '''D'''ynamics
|
|-
|[[Dalton]]
|
|Computational chemistry
|
|-
|[[DiMol2D]]
|
|Molecular dynamics visualization
|
|-
|[[DL_MESO]]
|
|Mesoscale simulation package
|
|-
|[[DL_POLY]]
|[[Molecular dynamics]]
|Molecular simulation package
|
|-
|[[ESPResSo]]
|
|'''E'''xtensible '''S'''imulation '''P'''ackage for '''Res'''earch on '''So'''ft matter
|
|-
|[[Gaussian]]
|
|Computational chemistry
|
|-
|[[gdpc]]
|
|molecular dynamics visualisation
|
|-
|[[GROMACS]]
|[[Molecular dynamics |Classical molecular dynamics]]
|
|
|-
|[[GROMOS]]
|
|
|
|-
|[[HOOMD]]
|
|'''H'''ighly '''O'''ptimized '''O'''bject Oriented '''M'''olecular '''D'''ynamics.
|
|-
|[[IMD]]
|[[Molecular dynamics |classical molecular dynamics]]
|
|
|-
|[[LAMMPS]]
|[[Molecular dynamics]]
|
|
|-
|[[MACSIMUS]]
|
|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware
|
|-
|[[Materials Studio]]
|
|
|
|-
|[[MCCCS Towhee]]
|
|
|
|-
|[[MCPRO]]
|
|
|
|-
|[[Moldy]]
|[[Molecular dynamics]]
|
|
|-
|[[Molecular Workbench]]
|
|Interactive simulations
|
|-
|[[Moscito]]
|[[molecular dynamics]]
|
|
|-
|[[Music]]
|
|'''Mu'''ltipurpose '''Si'''mulation '''C'''ode
|
|-
|[[NAMD]]
|[[molecular dynamics]]
|
|
|-
|[[NWChem]]
|
|Computational chemistry
|
|-
|[[ORAC]]
|[[molecular dynamics]]
|
|
|-
|[[PINY_MD]]
|[[molecular dynamics]]
|
|
|-
|[[Protein Explorer]]
|
|molecular graphics
|
|-
|[[RasMol]]
|
|molecular graphics
|
|-
|[[SIESTA]]
|
|'''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms
|
|-
|[[SYBYL]]
|
|
|
|-
|[[TINKER]]
|
|Software tools for molecular design
|
|-
|[[VASP]]
|[[Ab initio molecular dynamics]]
|
|
|-
|[[VMD]]
|
|Molecular dynamics visualisation in 3-dimensions
|
|-
|[[WIEN2K]]
|
|Electronic structure calculation in solids
|
|-
|[[XCrysDen]]
|
|Crystalline and molecular structure visualisation
|
|-
|[[X-PLOR]]
|
|Computational structural biology
|
|-
|[[YASARA]]
|
|
|
|}


===C===
*[[CASTEP]] Density functional theory
*[[CCP5 Program Library]]
*[[CHARMM]]: '''C'''hemistry at '''HAR'''vard '''M'''olecular '''M'''echanics
*[[CPMD]]: '''C'''arr-'''P'''arrinello '''M'''olecular '''D'''ynamics
===D===
*[[Dalton]]: Computational chemistry
*[[DiMol2D]]: Molecular dynamics visualization
*[[DL_MESO]]: Mesoscale simulation package
*[[DL_POLY]]: Molecular simulation package
===E===
*[[ESPResSo]]: '''E'''xtensible '''S'''imulation '''P'''ackage for '''Res'''earch on '''So'''ft matter
===G===
*[[Gaussian]]: Computational chemistry
*[[gdpc]]: molecular dynamics visualisation
*[[GROMACS]]: Classical molecular dynamics
*[[GROMOS]]
===H===
*[[HOOMD]]: '''H'''ighly '''O'''ptimized '''O'''bject Oriented '''M'''olecular '''D'''ynamics.
===I===
*[[IMD]] classical molecular dynamics
===L===
*[[LAMMPS]]: Molecular dynamics simulator
===M===
*[[MACSIMUS]] '''MAC'''romolecule '''SIMU'''lation '''S'''oftware
*[[Materials Studio]]
*[[MCCCS Towhee]]
*[[MCPRO]]
*[[Moldy]] A general-purpose molecular dynamics simulation program.
*[[Molecular Workbench]] Interactive simulations
*[[Moscito]] molecular dynamics
*[[Music]] '''Mu'''ltipurpose '''Si'''mulation '''C'''ode
===N===
*[[NAMD]]: Classical molecular dynamics
*[[NWChem]]: Computational chemistry
===O===
*[[ORAC]] molecular dynamics
===P===
*[[PINY_MD]] molecular dynamics
*[[Protein Explorer]] molecular graphics
===R===
*[[RasMol]] molecular graphics
===S===
*[[SIESTA]]: '''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms
*[[SYBYL]]
===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===
*[[YASARA]]
__NOTOC__
[[category: Materials modelling and computer simulation codes]]
[[category: Materials modelling and computer simulation codes]]

Revision as of 12:35, 17 February 2009

The following is a sortable list (click on the icon next to the column title) of software

Computer program Focus Notes License
AMBER Assisted Model Building with Energy Refinement
BOSS Biochemical and Organic Simulation System
CASTEP Density-functional theory
CCP5 Program Library
CHARMM Chemistry at HARvard Molecular Mechanics
CPMD Carr-Parrinello Molecular Dynamics
Dalton Computational chemistry
DiMol2D Molecular dynamics visualization
DL_MESO Mesoscale simulation package
DL_POLY Molecular dynamics Molecular simulation package
ESPResSo Extensible Simulation Package for Research on Soft matter
Gaussian Computational chemistry
gdpc molecular dynamics visualisation
GROMACS Classical molecular dynamics
GROMOS
HOOMD Highly Optimized Object Oriented Molecular Dynamics.
IMD classical molecular dynamics
LAMMPS Molecular dynamics
MACSIMUS MACromolecule SIMUlation Software
Materials Studio
MCCCS Towhee
MCPRO
Moldy Molecular dynamics
Molecular Workbench Interactive simulations
Moscito molecular dynamics
Music Multipurpose Simulation Code
NAMD molecular dynamics
NWChem Computational chemistry
ORAC molecular dynamics
PINY_MD molecular dynamics
Protein Explorer molecular graphics
RasMol molecular graphics
SIESTA Spanish Initiative for Electronic Simulations with Thousands of Atoms
SYBYL
TINKER Software tools for molecular design
VASP Ab initio molecular dynamics
VMD Molecular dynamics visualisation in 3-dimensions
WIEN2K Electronic structure calculation in solids
XCrysDen Crystalline and molecular structure visualisation
X-PLOR Computational structural biology
YASARA
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