Difference between revisions of "Molecular Dynamics Simulations Analysis Hemochromatosis"
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Revision as of 14:59, 24 July 2012
Hemochromatosis>>Task 10: Molecular dynamics simulations analysis
Short task description
Detailed description: Molecular dynamics simulations analysis
Protocol
A protocol with a description of the data acquisition and other scripts used for this task is available here.
Dummy
Calculation statistics
<figtable id="tab:simulation_stats"> Statistics of the MD simulations
| Input | Calc. time | Calc. speed | time to reach 1 s |
|---|---|---|---|
| Wildtype | 13h31:15 | 17.750 ns/day | 154350,8 years |
| C282S | 13h35:05 | 17.667 ns/day | 155075,9 years |
| R224W | 13h35:02 | 17.668 ns/day | 155067,1 years |
| L183P | 13h24:04 | 17.909 ns/day | 152980,4 years |
| T217I | 13h20:12 | 17.995 ns/day | 152249,3 years |
</figtable>
GMXcheck revealed for all calculations that all 2001 frames were calculated, resulting in a 10ns model.
References
<references/>
