Hello,
Ptraj should not kill the box information without the keyword "nobox" at the
end of the trajout statement, to my understanding.
What input file are you using? Is your system solvated? Should there be
box information? What do the last couple lines of your inpcrd file look
like?
All the best,
Jason
On Thu, Aug 19, 2010 at 8:35 PM, arikcohen <arikcohen.ucla.edu> wrote:
> Dear Amber users,
>
> I would be most thankful for your help in the following problem: I'm
> trying to minimize snapshots(taken with ptraj) from a MD trajectory.
> However when doing so, I'm encountering the following error:
>
> Flags: MPI
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
>
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
> Needless, to say that I have tried several things to resolve this issue
> among other things to manually entering the box dimensions into the
> inpcrd, or to get via ptraj the inpcrd files for the various snapshots,
> Non of which solved the problem.
> I would like to ask whether it is possible to create a pbc box with out
> solvating the system again ?.
>
> I thank you in advance for all your help.
>
> Arik
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Aug 20 2010 - 05:00:03 PDT
