Molecular Dynamcis analysis

^{by Robert Greil and Cedric Landerer}

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

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