Difference between revisions of "Protocol BCKDHA MD"
From Bioinformatikpedia
(→A brief check of results) |
(→A brief check of results) |
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* <code> gmxcheck -f wt.xtc </code> |
* <code> gmxcheck -f wt.xtc </code> |
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| + | |||
| + | == Quality assurance == |
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| + | |||
| + | === Energy calculations === |
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| + | |||
| + | To calculate the different energies we used the command: <br> |
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| + | <code>g_energy -f wtMD.edr -o energy.xvg</code><br> |
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| + | After submitting this command we had to choose the energy which should calculated.<br> |
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| + | * Pressure: 13 |
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| + | * Temperature: 12 |
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| + | * Potential: 9 |
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| + | * Total Energy: 11 |
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Revision as of 15:51, 18 September 2011
Contents
This Protocol show how to analyse the data from molecular dynamics simulation
A brief check of results
To verified that the simulations finished properly we first use the command
gmxcheck -f wt.xtc
Quality assurance
Energy calculations
To calculate the different energies we used the command:
g_energy -f wtMD.edr -o energy.xvg
After submitting this command we had to choose the energy which should calculated.
- Pressure: 13
- Temperature: 12
- Potential: 9
- Total Energy: 11
