sarbani chattopadhyay wrote:
The post 2ns run had crashed.
The commands were
tpbconv -f 2ns.trr -e 2ns.edr -s 2ns.tpr -extend 10000
When it crashed ,the command given was
tpbconv -f ext10ns.trr -s ext10ns.tpr -e ext10ns.edr -o leftrun.tpr
So what you're saying then is that the coordinates that were the output from the
first part (say, 2ns.gro) do not match those you find in ext10ns.tpr? How did
you make that determination? Is the trajectory discontinuous?
-Justin
On Wed, 10 Sep 2008 Justin A.Lemkul wrote :
>
>
>sarbani chattopadhyay wrote:
>> Hi all,
>> I had used the "tpbconv" command to give continuation run
on a 2ns simulation. I
had
>>provided the previois trajectory file, energy file for this. However
the continuation run
had
>>crashed due to power failure and I again had to give a rerun on it.
>>
>
>I'm confused. Which part crashed? Start --> 2 ns, or the post-2ns
time frame?
>
>Please provide the exact commands you gave to tpbconv.
>
>>Everything seems to be working well but surprisingly I find that the
coordinates of the
atoms
>>at 2ns , as found at the end of the 2ns simulation and the
coordinates of the atoms at
2ns at
>>the start of the continuation run are different. This means that the
run didn't start from
the
>>point at which ended.
>
>How did you make this determination?
>
>-Justin
>
>>
>>Can anyone suggest any reason for this?
>>Thanks in advance
>>Sarbani
>>
>>
>>
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>-- ========================================
>
>Justin A. Lemkul
>Graduate Research Assistant
>Department of Biochemistry
>Virginia Tech
>Blacksburg, VA
>jalemkul[at]vt.edu | (540) 231-9080
>http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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