[gmx-users] Making a restart file from xtc and trr ?

Marc Baaden baaden at smplinux.de
Thu Jan 31 18:40:56 CET 2002


I have an annoying problem, as some simulations
 crashed and I would like to restart them.

I have only written out velocities and forces to the trr
and the coordinates to an xtc. Eg there are NO coordinates
in the trr !
I have not yet figured out whether it is possible to use the velocities
from the trr and combine them with the corresponding coordinates
from the xtc ?

Any hints are greatly appreciated,

  Marc Baaden

 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
 mailto:baaden at smplinux.de  - ICQ# 11466242 -  http://www.marc-baaden.de
 FAX/Voice +49 697912 39550  -  Tel: +44 1865 275380  or  +33 609 843217

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