fixed it - it does not complain about the combination though
imin = 0,irest=0,ntx =5,
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
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Received on Fri Dec 02 2011 - 08:00:05 PST
