Difference between revisions of "Molecular Dynamcis analysis"
From Bioinformatikpedia
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=Molecular Dynamics analysis= |
=Molecular Dynamics analysis= |
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==Wildtype== |
==Wildtype== |
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| − | still waiting to finish // LRZ won't do anything because of [http://www.lrz.de/services/compute/aktuell/ali4083/ LRZ cluster update] |
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| + | First of all, we checked the resulting file with <code>gmxcheck</code>. |
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| + | * gmxcheck -f ref_md.tpr.xtc |
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| + | '''Result''' |
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| + | Reading frame 0 time 0.000 |
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| + | # Atoms 68601 |
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| + | Precision 0.001 (nm) |
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| + | Last frame 2000 time 10000.000 |
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| + | |||
| + | Item #frames Timestep (ps) |
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| + | Step 2001 5 |
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| + | Time 2001 5 |
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| + | Lambda 0 |
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| + | Coords 2001 5 |
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| + | Velocities 0 |
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| + | Forces 0 |
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| + | Box 2001 5 |
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| + | NODE (s) Real (s) (%) |
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| + | Time: 23630.116 23630.116 100.0 |
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| + | 6h33:50 |
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| + | (Mnbf/s) (GFlops) (ns/day) (hour/ns) |
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| + | Performance: 858.885 61.248 36.564 0.656 |
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==Mutation 8a [C282Y]== |
==Mutation 8a [C282Y]== |
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Revision as of 11:30, 7 September 2011
by Robert Greil and Cedric Landerer
Contents
Molecular Dynamics analysis
Wildtype
First of all, we checked the resulting file with gmxcheck.
- gmxcheck -f ref_md.tpr.xtc
Result
Reading frame 0 time 0.000 # Atoms 68601 Precision 0.001 (nm) Last frame 2000 time 10000.000
Item #frames Timestep (ps) Step 2001 5 Time 2001 5 Lambda 0 Coords 2001 5 Velocities 0 Forces 0 Box 2001 5
NODE (s) Real (s) (%)
Time: 23630.116 23630.116 100.0
6h33:50
(Mnbf/s) (GFlops) (ns/day) (hour/ns)
Performance: 858.885 61.248 36.564 0.656
Mutation 8a [C282Y]
still waiting to finish // LRZ won't do anything because of LRZ cluster update
Mutation 8b [C282S]
still waiting to finish // LRZ won't do anything because of LRZ cluster update
References
<references />
