[gmx-users] how to set "gen_vel" in mdp file and continue a crashed run
zouj01 at mails.tsinghua.edu.cn
Mon May 23 15:34:26 CEST 2005
In the gmx-manual page for grompp, it says:
"For an exact restart do not forget to turn off velocity generation and turn
on unconstrained starting when constraints are present in the system."
If I want to continue a crashed run with tpbconv, need I set "gen_vel = no"
in the mdp file?
Another question is about how to restart a crashed run.
Suppose the total no. of steps is 10000, dt=1fs, and the simulation crashed
at 5000 steps, T P coupling used, nstvout=1000, gen_vel=no,
> tpbconv -f md.trr -s b4md.tpr -n index.ndx -e md_ener.edr -o rerun.tpr
> mdrun -s rerun.tpr ...
but the restarted simulation seems to begin at the very beginning (t=0, not
Did I forget or misuse some options?
Thank you very much in advance.
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