[gmx-users] Re:confusion regarding tpbconv

[Xavier Periole]

On Tue, 13 May 2008 13:21:12 +0530
  "sudheer babu" <sudheer.pbm07 at gmail.com> wrote:
> 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
check (gmxcheck -h) the content of trr and edr files!
.trr should contain coordinates and velocities
.edr should contain energies

at the same time, 7 ns you mention I think.
> 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>
> -----------------------------------------------------

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

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