Hello,
Once you have ***** appear in either a coordinate file or a restart file,
that file is no longer usable since no program has any idea what that value
is actually supposed to be. What you'll have to do is restart from your
last USABLE restart file and set the variable iwrap=1 in your input file
(wrapping works much better with pmemd than sander in my experience).
One problem with using ptraj to center and image, though, is that you lose
all velocity information, and you may have to reheat your system.
There is also no way to use a binary restart file. You can use the variable
ioutfm (see the manual) to write a binary trajectory file (netCDF format),
but that does not apply to restart files.
Hope this helps,
Jason
On Tue, Jun 15, 2010 at 1:03 AM, Homa Azizian <homa.azizian.anu.edu.au>wrote:
> Hi amber users,
> I have been doing a simulation. but the simulation just stopped with the
> following message:
> forrtl: severe (64): input conversion error, unit 9, file
>
> I have a .rst file (234.rst), (previouse the last rst file) which has *****
> in it .
> Ifind in the amber list which ross suggeset that reimage the rst file and
> then go on. I dont know how to reimage the rst file.Also how could I have
> binary restart file.
> Thank you for repplying
> Homa
>
>
>
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Jun 14 2010 - 22:30:07 PDT
