On Fri, Dec 2, 2011 at 10:53 AM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
> fixed it - it does not complain about the combination though
>
> imin = 0,irest=0,ntx =5,
>
It doesn't quit in error for sander, but you will see the error message I
mentioned in your output file.
All the best,
Jason
>
> thanks for the help guys
>
> On Fri, Dec 2, 2011 at 4:37 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
> > On Fri, Dec 2, 2011 at 10:35 AM, Brian Radak <radak004.umn.edu> wrote:
> >
> >> Maybe double check the restart file? I thought the ptraj flag for
> restart
> >> format was "restart" not "rst".
> >>
> >
> > That explains the error. You'll see an mdcrd-style file with a single
> > frame, so NATOM is not in the correct place (hence, a bad integer read).
> > Good catch.
> >
> > You'll still need to fix your ntx/irest combination.
> >
> > All the best,
> > Jason
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 02 2011 - 08:00:06 PST
