I would say that despite you actually getting entropy results in the output
file, I would not put a lot of stock into the reliability of those results
if some of the snapshots did not properly minimize. I would suggest
increasing the maxcyc in the input file to improve your chances of
successfully minimizing all your snapshots.
-Bill
On Sat, May 28, 2011 at 12:45 PM, Sangita Kachhap <sangita.imtech.res.in>wrote:
> Thanks for reply
>
> I have got entropic result this warning is written at the end of output
> file.
>
> Here I am attaching energy output file.
>
>
> > My guess is since you got this warning message that you did not get any
> > entropic results with your calculation, is that correct? In that case,
> you
> > will need to fix this problem in order to get your final results.
> >
> > -Bill
> >
> > On Sat, May 28, 2011 at 5:41 AM, Sangita Kachhap <sangita.imtech.res.in
> >wrote:
> >
> >>
> >> Hello All
> >>
> >> I am doing MMPBSA nmode analysis. Job has completed successfully but
> with a
> >> warning.
> >>
> >> WARNINGS:
> >> Not all of your snapshots minimized within tolerable limits for nmode
> >>
> >> Will it affect my final result?
> >>
> >> With regard
> >>
> >> Sangita Kachhap
> >> JRF
> >> BIC,IMTECH
> >> CHANDIGARH
> >>
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >
> >
> > --
> > Bill Miller III
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Graduate Student
> > 352-392-6715
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> Sangita Kachhap
> JRF
> BIC,IMTECH
> CHANDIGARH
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Mon May 30 2011 - 19:00:05 PDT
