I think he has a case where the constraint coordinates are unwrapped but
the restart files have been wrapped...
And that'll blow things up... If the problem goes away with iwrap=0, case
closed...
On Thu, Nov 10, 2011 at 5:22 AM, case <case.biomaps.rutgers.edu> wrote:
> On Thu, Nov 10, 2011, Giovanni Pavan wrote:
> >
> > equil SAM
> > &cntrl
> > ntp=1,
> > ntr=1,
> > /
> >
> > What is really curious...is that it seems that the problem occurs only at
> > the restart
>
> This has the hallmarks of a problem with the restraint coordinates: in the
> restart run, what file are you using for the -ref flag? If it is not the
> same file as that for the -c flag, run an experiment to see if the problem
> goes away when -ref and -c point to the same file.
>
> This is just a guess, but it's simple to check.
>
> ....dac
>
>
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Received on Thu Nov 10 2011 - 15:30:03 PST
