[gmx-users] Re:confusion regarding tpbconv

[sudheer babu]

shall we mention in this way?
steps:
1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr
2- mdrun -v -deffnm new.tpr

Thanks in advance.


On Mon, 12 May 2008 15:10:32 +0530
 "Anamika Awasthi" <aawasthi28 at gmail.com> wrote:
> Dear Friends,
>        If my simulation crashed because of power failure, then as I know
> there are two option to restart the Job.
>         One is GROMPP and another is 'tpbconv', in 'grompp' we have to do
> some changes in md.mdp, but 'tpbconv' takes everything automatically,
> tpbconv needs only .trr and .edr and it takes previous simulation's frame
as
> initial frame for restart and generate new .tpr file.
>      This .tpr we should use for md rerun.
your concept is correct but you should just run the new tpr file, not rerun
it
with mdrun.
steps:
1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr
2- mdrun -s new.tpr
>         I just want to ask, whether my this concept is correct or not. If
I
> am not correct please help me to correct this.
>
> Thanks in advance
>      Anamika

-----------------------------------------------------
XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole <http://md.chem.rug.nl/%7Eperiole>
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