Difference between revisions of "GROMACS"
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|research areas=Molecular dynamics, Computational chemistry, Bioinformatics | |research areas=Molecular dynamics, Computational chemistry, Bioinformatics | ||
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{{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 {{#show: {{PAGENAME}} |?description}} ([http://en.wikipedia.org/wiki/Molecular_dynamics MD], Newtonian motion simulation in systems with hundreds to millions of particles). | ||
Revision as of 12:01, 7 July 2011
GROMACS is 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.
