[gmx-users] restarting a sim after an XTC crash

[David van der Spoel]

On Wed, 2004-08-25 at 16:45, Kia Balali-Mood wrote:
> Dear all,
> 
> I have a query regarding restarting a sim. If an XTC crash occurs (due to a full
> disk), is it feasible to restart a simulation by exporting the last frame (via
> ngmx) as a PDB file and restarting after clearing/backing up the old
> trajectories?
> I should point out that I have previously followed the  protocol on the
> website/manual for restarting a sim after an XTC crash.
> 
If you have a trr file you can use tpbconv, otherwise dump the last
structure using trjconv and generate new velocities.

> I presume the velocities are not present when re starting by my proposed
> method!?
That's correct.
> 
> Your input is much appreciated!!!!
> 
> Thanks
> 
> Kia
> ******************************************************************************
> Kia Balali-Mood
> Laboratory of Membrane Biophysics
> Division of Veterinary Biomedical Sciences
> College of Medicine & Veterinary Medicine
> The Vet School
> University of Edinburgh
> Summerhall
> Edinburgh, EH9 1QH
> Tel. +44 (0)131 650 6142
> Fax. +44 (0)131 650 6576
> leaflet.vet.ed.ac.uk
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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