Molecular Dynamics Analysis BCKDHA

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Revision as of 14:28, 26 August 2011 by Reisinger (talk | contribs) (Visualization of results)

A brief check of results

To verified that the simulations finished properly we first use the command

  • gmxcheck -f wt.xtc

How many frames are in the trajectory file and what is the time resolution?

How long did the simulation run in real time (hours), what was the simulation speed (ns/day) and how many years would the simulation take to reach a second?

  • real time: 9h27:35
  • simulation speed: 25.370 ns/day
  • simulation speed: 107991 years/second

Which contribution to the potential energy accounts for most of the calculations?

Visualization of results

To visualize the topology and trajectory we use the trajectory viewer supplied with gromacs.

ngmx -s wt.tpr -f wt.xtc

Quality assurance