<br>
> shall we mention in this way?<br>
> steps:<br>
> 1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr<br>
> 2- mdrun -v -deffnm new.tpr<br><br>hello Sudheer.<br>
As i know about this command, this is only a shortcut and it takes all the filename as default,<br>
so if we will do mdrun after a second or third crash, all the .edr .trr and other filenames can confuse us.<br>
I dont know, How much I am correct.<br>
Anamika<br>
check (gmxcheck -h) the content of trr and edr files!<br>
.trr should contain coordinates and velocities<br>
.edr should contain energies<br>
<br>
at the same time, 7 ns you mention I think.<br>
> Thanks in advance.<br>
><br>
><br>
> On Mon, 12 May 2008 15:10:32 +0530<br>
> "Anamika Awasthi" <<a href="mailto:aawasthi28@gmail.com">aawasthi28@gmail.com</a>> wrote:<br>
>> Dear Friends,<br>
>> If my simulation crashed because of power failure, then as I know<br>
>> there are two option to restart the Job.<br>
>> One is GROMPP and another is 'tpbconv', in 'grompp' we have to do<br>
>> some changes in md.mdp, but 'tpbconv' takes everything automatically,<br>
>> tpbconv needs only .trr and .edr and it takes previous simulation's frame<br>
> as<br>
>> initial frame for restart and generate new .tpr file.<br>
>> This .tpr we should use for md rerun.<br>
> your concept is correct but you should just run the new tpr file, not rerun<br>
> it<br>
> with mdrun.<br>
> steps:<br>
> 1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr<br>
> 2- mdrun -s new.tpr<br>
>> I just want to ask, whether my this concept is correct or not. If<br>
> I<br>
>> am not correct please help me to correct this.<br>
>><br>
>> Thanks in advance<br>
>> Anamika<br>