Enclosed here are the inputs file please let me know. I am still not able
to resolve the issue. Thanks
mm-pbsa.rar
<
https://drive.google.com/file/d/0Bw-N5rSwfmDnaG1WcUg0amtZMG8/view?usp=drive_web>
On Tue, Aug 4, 2015 at 12:09 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Tue, Aug 4, 2015 at 11:40 AM, bharat lakhani <lakhbharat.gmail.com>
> wrote:
>
> > So finally I was able to figure out what changes needed to make in
> > mdread2.F90 for O3 atom type as following
> >
> > else if (atype == 'O3') then
> > x(l165-1+i) = 1.60d0 + 1.4d0
> > x(l170-1+i) = 0.0d0
> > x(l175-1+i) = 0.0d0
> > x(l180-1+i) = 0.0d0
> > x(l185-1+i) = 0.0d0
> >
> > I have recompiled by doing make install but Still the same problems
> > persist. Please let me know
> >
>
> I personally don't see how this error is possible for AmberTools 15 with
> an oxygen atom. The place you made this change *cannot* hit this fatal
> error message as far as I can tell, and the only place where this error
> message is actually printed has code there to support oxygen atoms.
>
> Can you send me your topology files and the first couple frames of your
> trajectory along with the MMPBSA.py input file so I can try and reproduce
> this?
>
> Thanks,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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>
--
regards
Bharat Lakhani
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Received on Wed Aug 05 2015 - 12:00:02 PDT
