[gmx-users] About extend the run,,
ramadavidgroup at gmail.com
Sat Jun 2 16:27:24 CEST 2012
Hi Gromacs Friends,
I run a Production run with saving the co-ordinates and velocity
after every 500 steps for 20ns..
Now I want to extend the run but with saving the co-ordinates and velocity
after every 1000 steps for next 30ns (total 50ns)
To perform these task I am using following command
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
2. tpbconv -s new.tpr -0 extend.tpr -extend 30000
3. mdrun -v -deffnm extend -cpi <.cpt> -append
Is these approach is correct??
To rerun the crash run, users give .cpt file as input to -mdrun,
My query is, There are two cpt file a) pre.cpt b) .cpt ,
So which one has to given as input???
All suggestion are welcome...
With Best Wishes,
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