On 7/15/13 8:38 AM, Rajat Desikan wrote:
Hi,
I have a 20 ns long trajectory which has become corrupted beyond 18ns. I
have the full checkpoint file. Is there any way I can use mdrun and the .cpt
to rerun the simulation from 18ns and append it to the current .xtc (After I
have clipped the part beyond 18ns by trjconv)? I did not find the
appropriate flag in the mdrun online manual pages.
It's no different than doing any restart.
mdrun -s topol.tpr -cpi good_state.cpt -noappend
Then concatenate trajectory and energy files with trjcat and eneconv.
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Associate
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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