Hello,
On Tue, Mar 9, 2010 at 9:30 AM, Asfa Ali <asfa.iisc.gmail.com> wrote:
> Hi,
>
> I have created a ss DNA manually and then succeeded in making the prmtop and
> inpcrd files without any error.
>
> But as soon as I run the 1st minimisation with constraint on DNA (min1), I'm
> getting the error :
>
> At line 349 of file _set.f
> Fortran run time error : Bad value during integer read.
The file set.f only reads the reference coordinate file. (-ref refc).
Additionally, the only integer that it reads is the number of atoms
from the second line of the file. It is having trouble reading this
line of the reference coordinate file. Your refc file must be the
same format as a restart or inpcrd file. Typically, I pass the same
file for both refc and inpcrd when I'm trying to do some kind of
restrained minimization (you cannot pass a PDB file as the reference
coordinate file. This will cause the error if that's what you're
doing).
If the error above is what you're getting, then it has to be related
to your refc file, but if what I said above doesn't help, we'll need
more information to be of further help.
Good luck!
Jason
>
> Where is this file _set.f and what should I do in order to get rid of this
> error?
>
> Thanks a lot..
>
> Asfa.
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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 Tue Mar 09 2010 - 07:00:05 PST
