Hi all,
Just wanted to let you know that I was able to fix this problem, in case
someone else has the same issue.
After many tries, even deleting all the restraints and still get the exact
same error, I deleted the scee line and everything went smoothly, including
all my restraints. Now my MD is running without errors. I realised that the
topology file already includes the scaling factor for 1-4 elesctrostatic
interactions, so for some reason, when specifying this, it was an issue.
I hope this helps someone having the same problem in the future :)
Cheers!
Daniela.
On 5 July 2017 at 10:18, Daniela Rivas <dani.rivas.r.gmail.com> wrote:
> Thanks, I'll give it a try.
>
> Daniela.
>
> >> On 5 Jul 2017, at 12:02 am, David Case <david.case.rutgers.edu> wrote:
> >>
> >> On Tue, Jul 04, 2017, Daniela Rivas wrote:
> >>
> >> I'm a new amber user and I'm having problems running heating after
> >> minimization. I didn't have any issues when running the minimization
> with
> >> MPI, but I'm having problems when trying to continue with heating.
> >
> > Bill is correct: divide-and-conquer or simplification is a key to
> debugging.
> >
> > Start with *short* simulations (nstlim=50) setting ntpr=1. Run in serial
> > mode. Study the mdout file carefully for anything that looks odd.
> Since you
> > have such complex restraints, try removing them to see if that changes
> > anything.
> >
> > ...good luck....dac
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Jul 04 2017 - 23:30:02 PDT
