Bruno,
Yes, use of amber15 is definitely easier for us to know what's going on.
Ray
On Mar 16, 2016 10:33 PM, "Bruno Falcone" <brunofalcone.qo.fcen.uba.ar>
wrote:
> Hi Ray, thanks for the quick response.
>
> I'm actually running AmberTools 14, but with the most up-to-date version
> (I ran amber-updates).
>
> Could AmberTools 15 fix this issue? I would prefer not to update yet
> since I have many scripts that are optimized for AmberTools 14, but if
> it's necessary I'll take your advice.
>
> Thanks!
>
> Bruno
>
> On 15/03/16 19:16, Ray Luo wrote:
> > Bruno,
> >
> > First thing first, have you patched all updates? Let's start from here
> ...
> >
> > All the best,
> > Ray
> > --
> > Ray Luo, Ph.D.
> > Professor
> > Biochemistry, Molecular Biophysics, Chemical Physics,
> > Chemical and Biomedical Engineering
> > University of California, Irvine, CA 92697-3900
> >
> >
> > On Tue, Mar 15, 2016 at 2:55 PM, Bruno Falcone
> > <brunofalcone.qo.fcen.uba.ar> wrote:
> >> Hi, I'm currently performing PBSA calculations using AmberTools 15 and
> >> MMPBSA.py.
> >>
> >> I'm getting recurrent error messages with the following line (with
> >> varying final numbers):
> >>
> >> PB Bomb in epsmap(): epsz out of range 130 85 87
> >>
> >> It appears that the error occurs when running jobs in parallel (that is,
> >> many independent single-job pbsa calculations on the same machine),
> >> although I couldn't confirm this 100%.
> >>
> >> I saw that this message was posted before to the forums, but it didn't
> >> offer a solution, that's why I'm posting it again.
> >> http://archive.ambermd.org/201206/0471.html
> >>
> >> Please let me know if there's a solution to this problem. I'm happy to
> >> share the output files if necessary.
> >>
> >> Thanks in advance!
> >> Bruno
> >>
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Received on Fri Mar 18 2016 - 18:30:05 PDT
