On 9/5/13 1:10 AM, Piduru Viswanath wrote:
Hi,
I have run my MD till 13 ns extending it by 500 ps simulations. But while
shifting the data from a system, accidentally I lost my tpr files. My
backup contains trr files till 13 ns (i.e. all trr files) and tpr files
till 6.5ns. How could I regenerate the tpr files now if I have to extend
the simulation further? While using tpbconv I received an error which
prompted me to use cpt file. But I don’t have cpt files, Is there a
solution to this problem?
The bigger problem is the .cpt files; you can't extend the simulations without
them, at least not in the most rigorous way. It's easy to re-generate a .tpr
file, just re-run grompp. The state information for a continuation is taken
from a .cpt file, so that's the most important one for a restart. If you've
lost those as well, then you won't have an exact continuation. You can probably
continue from information in .trr and .edr files (i.e. the ancient way of
restarting/continuing a simulation), but it will not be exact.
-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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