Category:Computational chemistry
Empty strings are not accepted. Computational chemistry is the application of computer science methods to solve chemical problems.
Experts
| Field | AE FTE | General activities | ||
|---|---|---|---|---|
| Johan Raber (NSC) | NSC | Computational chemistry | 50 | |
| Torben Rasmussen (NSC) | NSC | Computational chemistry | 100 | Installation and support of computational chemistry software. |
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 |
Pages in category "Computational chemistry"
The following 40 pages are in this category, out of 40 total.
