Difference between revisions of "GROMACS"
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|description=versatile package for molecular dynamics | |description=versatile package for molecular dynamics | ||
|fields=Molecular dynamics; Computational chemistry; Bioinformatics | |fields=Molecular dynamics; Computational chemistry; Bioinformatics | ||
| − | |resources=kappa;matter;neolith | + | |resources=kappa;matter;neolith;beda |
|license=free | |license=free | ||
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Revision as of 14:48, 7 September 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.
