[gmx-users] Re:confusion regarding tpbconv

[Anamika Awasthi]

> 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

hello Sudheer.
 As i know about this command, this is only a shortcut and it takes all the
filename as default,
 so if we will do mdrun after a second or third crash, all the .edr .trr and
other filenames can confuse us.
   I dont know, How much I am correct.
        Anamika
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080514/263b771c/attachment.html>