[gmx-users] Extended trajectory

Arik Cohen acohen at biochem.duke.edu
Wed Oct 21 22:07:32 CEST 2009


Hi,

I'll be most thankful if someone could tell me how to run a fragmented 
trajectory using only the mdrun command. As of now I'm using :

 while(SimuTime < SimTime)
    {
       ...
     system("tpbconv -s run.tpr -f run.trr -e run.edr -extend 1.0 -o 
run.tpr");
     system("mdrun -cpi run.cpt -cpo run.cpt -append -npme 0 -v -deffnm 
run");
     ....
    }

When I ran the above mdrun command alone, the run got stack

Thanks

Arik



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