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;beda
 
 
|license=free
 
|license=free
 
}}
 
}}
 
{{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).
 
{{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 ==
 
{{list experts}}
 
  
 
== Availability ==
 
== Availability ==
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{{show license}}
 
{{show license}}
  
 +
== Experts ==
 +
{{list experts}}
  
 
== Links ==
 
== Links ==

Latest revision as of 12:29, 12 September 2011

GROMACS is a versatile package for molecular dynamics (MD, Newtonian motion simulation in systems with hundreds to millions of particles).

Availability

ResourceCentreDescription
AbiskoHPC2Ncapability resource of 153 TFLOPS with full bisectional infiniband interconnect
AkkaHPC2Ncapability cluster resource of 54 TFLOPS with infiniband interconnect
AlarikLUNARCthroughput cluster resource of 40 TFLOPS
AuroraLUNARCthroughput/general purpose cluster resource
BedaC3SEthroughput cluster resource
ErikLUNARCPrototype system featuring 68 Nvidia Tesla K20m GPU cards and 2 Xeon Phi cards
GlennC3SEthroughput cluster resource
KappaNSCthroughput cluster resource of 26 TFLOPS
LindgrenPDCCray XE6 capability cluster with 305 TFLOPS peak performance
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
PlatonLUNARCthroughput cluster resource of 26 TFLOPS
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

License

License: Free.

Experts

These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Johan Raber (NSC)NSCComputational chemistry50

Links