shall we mention in this way? steps: 1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr 2- mdrun -v -deffnm new.tpr
Thanks in advance. On Mon, 12 May 2008 15:10:32 +0530 "Anamika Awasthi" <[EMAIL PROTECTED]> wrote: > Dear Friends, > If my simulation crashed because of power failure, then as I know > there are two option to restart the Job. > One is GROMPP and another is 'tpbconv', in 'grompp' we have to do > some changes in md.mdp, but 'tpbconv' takes everything automatically, > tpbconv needs only .trr and .edr and it takes previous simulation's frame as > initial frame for restart and generate new .tpr file. > This .tpr we should use for md rerun. your concept is correct but you should just run the new tpr file, not rerun it with mdrun. steps: 1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr 2- mdrun -s new.tpr > I just want to ask, whether my this concept is correct or not. If I > am not correct please help me to correct this. > > Thanks in advance > Anamika ----------------------------------------------------- XAvier Periole - PhD NMR & Molecular Dynamics Group University of Groningen The Netherlands http://md.chem.rug.nl/~periole <http://md.chem.rug.nl/%7Eperiole> -----------------------------------------------------
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