[gmx-users] how to set "gen_vel" in mdp file and continue a crashed run

Jian Zou zouj01 at mails.tsinghua.edu.cn
Tue May 24 11:24:17 CEST 2005

Xavier wrote:
>> # dump the last frame with higher precision
>> trjconv -f md.trr -s b4md.tpr -n index.ndx -o frame.gro -ndec 6 -dump 
>> 1234
>> #  convert the dumped frame back to trr format
>> trjconv -f frame.gro -n index.ndx -o frame.trr
>> #  generate new tpr file with restart coordinates & velocities
>> tpbconv -f frame.trr -s b4md.tpr -n index -e md_ener.edr -o restart.tpr>
>> #  Re-start with the new tpr file
>> mdrun -s restart.tpr -o md2.trr ...
> There is no need of all this. Just use the last one:
> tpbconv -s traj.trr -s traj.tpr -o new.tpr
> and
> mdrun -s new.tpr -o ....

Then the last frame will be used? or the nearest output frame to the last?

Thanks a lot.


Jian Zou

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