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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