> Check out http://wiki.gromacs.org/index.php/Doing_Restarts
Thanks very much. I do understand the general restarting mechanism. It is only the first restart that was a little bit confusing > > > I just wanted to confirm if what I am doing makes sense ? Thanks very > > much for the help ! > > These two output .tpr files should be the same except for the initial > steps and times, unless your mol-2.mdp file took care of that. You can > use gmxcheck to test for the differences. Sorry I did not understand ? There is no mol-2.mdp file. So, in effect the first tpbconf command should work. The velocities will be obtained from the .trr file and not the .tpr file, correct ? That is the main issue bothering me, because the .tpr file contains the initial velocities generated during the first run. tpbconv -f mol-1.trr -s mol-1.tpr -e mol-1.edr -extend 200 -o mol-2.tpr Thanks again, -himanshu
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