Hi Gromacs Friends,<br><br>I run a Production run with saving the co-ordinates and velocity<br>after every 500 steps for 20ns..<br>Now I want to extend the run but with saving the co-ordinates and velocity<br>
after every 1000 steps for next 30ns (total 50ns)<br><br>To perform these task I am using following command <br>1. grompp -f <New mdp file just change in saving output> -t <.cpt> -c <.gro file(gro file from position restrained run )> -o new.tpr <br>
<br><br>2. tpbconv -s new.tpr -0 extend.tpr -extend 30000<br><br>3. mdrun -v -deffnm extend -cpi <.cpt> -append<br><br>Is these approach is correct??<br><br>Second query;<br><br>To rerun the crash run, users give .cpt file as input to -mdrun,<br>
My query is, There are two cpt file a) pre.cpt b) .cpt ,<br>So which one has to given as input???<br><br>All suggestion are welcome...<br><br>With Best Wishes,<br>Rama david<br><br>