Hello gmxusers !!!<br>I want to continue my simulation, from where the point where it stopped. The gmxcheck on .trr and cpt files are as:<br><br clear="all">$gmxcheck -f state.cpt<br><br>Checking file state.cpt<br><br># Atoms 186864<br>
Last frame -1 time 9362.500<br><br><br>Item #frames Timestep (ps)<br>Step 1<br>Time 1<br>Lambda 1<br>Coords 1<br>Velocities 1<br>Forces 0<br>Box 1<br>
<br>$gmxcheck -f 5-10.trr<br><br>Checking file 5-10.trr<br>trn version: GMX_trn_file (single precision)<br>Reading frame 0 time 5169.500<br># Atoms 186864<br>Reading frame 8000 time 9169.500<br><br><br>Item #frames Timestep (ps)<br>
Step 8395 0.5<br>Time 8395 0.5<br>Lambda 8395 0.5<br>Coords 8395 0.5<br>Velocities 8395 0.5<br>Forces 0<br>Box 8395 0.5<br><br><br>There is a mismatch of time in both the outputs. <br>
<br>The date of modification of both the files as shown are:<br><br>Feb 15 19:55 state.cpt<br><br>$date -r 5-10.trr<br>Mon Feb 15 19:59:56 IST 2010<br><br>The cpt file shows time greater than the trr file. But the time of modification of cpt file is less than trr file. Cannot understand the, how to restart the mdrun. And the size of the trr file is 36GB. Can I use the append flag in mdrun for gmx 4.0.5. <br>
<br>Kindly suggest.<br><br>Chandan<br><br>--<br>Chandan kumar Choudhury<br>NCL, Pune<br>INDIA<br>