Difference between revisions of "GROMACS"
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{{software info | {{software info | ||
| − | |description= | + | |description=versatile package for molecular dynamics |
|research areas=Molecular dynamics, Computational chemistry, Bioinformatics | |research areas=Molecular dynamics, Computational chemistry, Bioinformatics | ||
|resources=kappa,matter,neolith | |resources=kappa,matter,neolith | ||
|license=free | |license=free | ||
}} | }} | ||
| − | {{PAGENAME}} is {{#show: {{PAGENAME}} |?description}} ([http://en.wikipedia.org/wiki/Molecular_dynamics MD], Newtonian motion simulation in systems with hundreds to millions of particles). | + | {{PAGENAME}} is a {{#show: {{PAGENAME}} |?description}} ([http://en.wikipedia.org/wiki/Molecular_dynamics MD], Newtonian motion simulation in systems with hundreds to millions of particles). |
== Experts == | == Experts == | ||
Revision as of 14:13, 7 July 2011
GROMACS is a versatile package for molecular dynamics (MD, Newtonian motion simulation in systems with hundreds to millions of particles).
Contents
Experts
These experts have registered specific competence on this subject:
| Field | AE FTE | General activities | ||
|---|---|---|---|---|
| Johan Raber (NSC) | NSC | Computational chemistry | 50 |
Availability
| Resource | Centre | Description |
|---|---|---|
| Abisko | HPC2N | capability resource of 153 TFLOPS with full bisectional infiniband interconnect |
| Akka | HPC2N | capability cluster resource of 54 TFLOPS with infiniband interconnect |
| Alarik | LUNARC | throughput cluster resource of 40 TFLOPS |
| Aurora | LUNARC | throughput/general purpose cluster resource |
| Beda | C3SE | throughput cluster resource |
| Erik | LUNARC | Prototype system featuring 68 Nvidia Tesla K20m GPU cards and 2 Xeon Phi cards |
| Glenn | C3SE | throughput cluster resource |
| Kappa | NSC | throughput cluster resource of 26 TFLOPS |
| Lindgren | PDC | Cray XE6 capability cluster with 305 TFLOPS peak performance |
| Matter | NSC | cluster resource of 37 TFLOPS dedicated to materials science |
| Platon | LUNARC | throughput cluster resource of 26 TFLOPS |
| Triolith | NSC | Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree |
License
License: Free.
