Difference between revisions of "GROMACS"

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).

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

These experts have registered specific competence on this subject:

		Field	AE FTE	General activities
Johan Raber (NSC)	NSC	Computational chemistry	50

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-[[Category:Bioinformatics]]
+{{software info
-[http://www.gromacs.org/ GROMACS] is a versatile package for molecular dynamics ([http://en.wikipedia.org/wiki/Molecular_dynamics MD], Newtonian motion simulation in systems with hundreds to millions of particles).
+|description=versatile package for molecular dynamics
+|fields=Molecular dynamics; Computational chemistry; Bioinformatics
+|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).
+== Availability ==
+{{list resources for software}}
+== License ==
+{{show license}}
+== Experts ==
+{{list experts}}
+== Links ==
+* [http://www.gromacs.org/ Official website]
+* [http://manual.gromacs.org/current/ Manual]