Category:Computational chemistry
Empty strings are not accepted. Computational chemistry is the application of computer science methods to solve chemical problems.
Experts
No experts have currently registered expertise on this specific subject. List of registered field experts:
| Field | AE FTE | General activities | ||
|---|---|---|---|---|
| Anders Hast (UPPMAX) | UPPMAX | Visualisation, Digital Humanities | 30 | Software and usability for projects in digital humanities |
| Anders Sjölander (UPPMAX) | UPPMAX | Bioinformatics | 100 | Bioinformatics support and training, job efficiency monitoring, project management |
| Anders Sjöström (LUNARC) | LUNARC | GPU computing MATLAB General programming Technical acoustics | 50 | Helps users with MATLAB, General programming, Image processing, Usage of clusters |
| Birgitte Brydsö (HPC2N) | HPC2N | Parallel programming HPC | Training, general support | |
| Björn Claremar (UPPMAX) | UPPMAX | Meteorology, Geoscience | 100 | Support for geosciences, Matlab |
| Björn Viklund (UPPMAX) | UPPMAX | Bioinformatics Containers | 100 | Bioinformatics, containers, software installs at UPPMAX |
| Chandan Basu (NSC) | NSC | Computational science | 100 | EU projects IS-ENES and PRACE. Working on climate and weather codes |
| Diana Iusan (UPPMAX) | UPPMAX | Computational materials science Performance tuning | 50 | Compilation, performance optimization, and best practice usage of electronic structure codes. |
| Frank Bramkamp (NSC) | NSC | Computational fluid dynamics | 100 | Installation and support of computational fluid dynamics software. |
| Hamish Struthers (NSC) | NSC | Climate research | 80 | Users support focused on weather and climate codes. |
| Henric Zazzi (PDC) | PDC | Bioinformatics | 100 | Bioinformatics Application support |
| Jens Larsson (NSC) | NSC | Swestore | ||
| Jerry Eriksson (HPC2N) | HPC2N | Parallel programming HPC | HPC, Parallel programming | |
| Joachim Hein (LUNARC) | LUNARC | Parallel programming Performance optimisation | 85 | HPC training Parallel programming support Performance optimisation |
| Johan Hellsvik | PDC | Materialvetenskap | 30 | materials theory, modeling of organic magnetic materials, |
| Johan Raber (NSC) | NSC | Computational chemistry | 50 | |
| Jonas Lindemann (LUNARC) | LUNARC | Grid computing Desktop environments | 20 | Coordinating SNIC Emerging Technologies Developer of ARC Job Submission Tool Grid user documentation Leading the development of ARC Storage UI Lunarc Box Lunarc HPC Desktop |
| Krishnaveni Chitrapu (NSC) | NSC | Software development | ||
| Lars Eklund (UPPMAX) | UPPMAX | Chemistry Data management FAIR Sensitive data | 100 | Chemistry codes, databases at UPPMAX, sensitive data, PUBA agreements |
| Lars Viklund (HPC2N) | HPC2N | General programming HPC | HPC, General programming, installation of software, support, containers | |
| Lilit Axner (PDC) | PDC | Computational fluid dynamics | 50 | |
| Marcus Lundberg (UPPMAX) | UPPMAX | Computational science Parallel programming Performance tuning Sensitive data | 100 | I help users with productivity, program performance, and parallelisation. I also work with allocations and with sensitive data questions |
| Martin Dahlö (UPPMAX) | UPPMAX | Bioinformatics | 10 | Bioinformatic support |
| Matias Piqueras (UPPMAX) | UPPMAX | Humanities, Social sciences | 70 | Support for humanities and social sciences, machine learning |
| Mikael Djurfeldt (PDC) | PDC | Neuroinformatics | 100 | |
| Mirko Myllykoski (HPC2N) | HPC2N | Parallel programming GPU computing | Parallel programming, HPC, GPU programming, advanced support | |
| Pavlin Mitev (UPPMAX) | UPPMAX | Computational materials science | 100 | |
| Pedro Ojeda-May (HPC2N) | HPC2N | Molecular dynamics Machine learning Quantum Chemistry | Training, HPC, Quantum Chemistry, Molecular dynamics, R, advanced support | |
| Peter Kjellström (NSC) | NSC | Computational science | 100 | All types of HPC Support. |
| Peter Münger (NSC) | NSC | Computational science | 60 | Installation and support of MATLAB, Comsol, and Julia. |
| Rickard Armiento (NSC) | NSC | Computational materials science | 40 | Maintainer of the scientific software environment at NSC. |
| Szilard Pall | PDC | Molecular dynamics | 55 | Algorithms & methods for accelerating molecular dynamics, Parallelization and acceleration of molecular dynamics on modern high performance computing architectures, High performance computing, manycore and heterogeneous architectures, GPU computing |
| Thomas Svedberg (C3SE) | C3SE | Solid mechanics | ||
| Torben Rasmussen (NSC) | NSC | Computational chemistry | 100 | Installation and support of computational chemistry software. |
| Wei Zhang (NSC) | NSC | Computational science Parallel programming Performance optimisation | code optimization, parallelization. | |
| Weine Olovsson (NSC) | NSC | Computational materials science | 90 | Application support, installation and help |
| Åke Sandgren (HPC2N) | HPC2N | Computational science | 50 | SGUSI |
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.
