On 8/1/13 11:44 AM, Kavyashree M wrote:
Sir,
Thank you for the suggestion.. I will make use of it in
future runs. but now the simulation is over.
But if something went wrong, then "over" is rather irrelevant, isn't it?
There was some overlap of few ns in 8core machine.
so while checking the rmsd plot there was a significant
difference in rmsd between 8 core and 64 core overlapped
region of simulation.
So your simulation started from some previous point and re-ran? I don't see how
this would be possible given what you have been posting.
1 more question is suppose I do not have checkpoint file
and if I need to continue from a stopped point (not extending)
does this command do the job?
$ tpbconv -s old.tpr -f traj.trr -e ener.edr -o new.tpr
Because when I tried with this there was a jump in the rmsd
That's why I asked before about checking the contents of the .tpr file. You
need to verify what it is exactly that you're doing and identify sources of
potential problems.
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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