Category:Computational chemistry

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Computational chemistry is the application of computer science methods to solve chemical problems.


Field AE FTE General activities
Johan Raber (NSC) NSC Computational chemistry 5050
Torben Rasmussen (NSC) NSC Computational chemistry 100100 Installation and support of computational chemistry software.


Software License Description
ABINIT Free density-functional theory code
Amber Requires license molecular dynamics
CASTEP Requires license electronic structure calculation
CP2K Free atomistic and molecular simulations code
CPMD Free plane-wave DFT
Charmm Requires license atomistic and molecular simulations code
Dacapo Free plane-wave DFT
Dalton powerful molecular electronic structure program.
Desmond Free molecular dynamics package
ESPResSo Free molecular dynamics of soft matter systems
Elk Free all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features
Exciting-code Free full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method
FEFF Requires license a real-space full multiple scattering (RSFMS) Green's function method
GAMESS Free ab initio quantum chemistry
GPAW Free real-space DFT
GROMACS Free versatile package for molecular dynamics
Gaussian Site license widely used quantum chemistry software
Jaguar Requires license ab initio quantum mechanics
MOLDEN Free display ab initio molecular densities
MPQC Free ab initio quantum chemistry
Molsim Requires license software for molecular dynamic, Monte Carlo, and Brownian dynamics simulation
NAMD Free parallel molecular dynamics code
Octopus Free time dependent density-functional theory code
OpenMX Free density-functional theory code
P4VASP Free visualization suite for VASP
Pymol Free is a molecular visualization system.
Quantum Espresso Free DFT based electronic structure modeling codes
SIESTA Requires license density-functional theory code for very large systems
VASP Requires license electronic structure calculation
WIEN2k Requires license DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method
Yambo Free many-body calculations in solid state and molecular physics

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