Category:Computational chemistry

From SNIC Documentation
Jump to: navigation, search

Empty strings are not accepted. Computational chemistry is the application of computer science methods to solve chemical problems.


  FieldAE FTEGeneral activities
Johan Raber (NSC)NSCComputational chemistry50
Torben Rasmussen (NSC)NSCComputational chemistry100Installation and support of computational chemistry software.


ABINITFreedensity-functional theory code
AmberRequires licensemolecular dynamics
CASTEPRequires licenseelectronic structure calculation
CP2KFreeatomistic and molecular simulations code
CPMDFreeplane-wave DFT
CharmmRequires licenseatomistic and molecular simulations code
DacapoFreeplane-wave DFT
Daltonpowerful molecular electronic structure program.
DesmondFreemolecular dynamics package
ESPResSoFreemolecular dynamics of soft matter systems
ElkFreeall-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features
Exciting-codeFreefull-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method
FEFFRequires licensea real-space full multiple scattering (RSFMS) Green's function method
GAMESSFreeab initio quantum chemistry
GPAWFreereal-space DFT
GROMACSFreeversatile package for molecular dynamics
GaussianSite licensewidely used quantum chemistry software
JaguarRequires licenseab initio quantum mechanics
MOLDENFreedisplay ab initio molecular densities
MPQCFreeab initio quantum chemistry
MolsimRequires licensesoftware for molecular dynamic, Monte Carlo, and Brownian dynamics simulation
NAMDFreeparallel molecular dynamics code
OctopusFreetime dependent density-functional theory code
OpenMXFreedensity-functional theory code
P4VASPFreevisualization suite for VASP
PymolFreeis a molecular visualization system.
Quantum EspressoFreeDFT based electronic structure modeling codes
SIESTARequires licensedensity-functional theory code for very large systems
VASPRequires licenseelectronic structure calculation
WIEN2kRequires licenseDFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method
YamboFreemany-body calculations in solid state and molecular physics