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

[Xavier Periole]

Jian Zou wrote:

> 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?

What is the difference between the two ??
tpbconv will use the last complet frame the trr file contains !

-- 
----------------------------------
 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole
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