Re: [AMBER] regarding per residue wise free energy decomposition

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Fri, 24 Jun 2011 13:29:30 +0530

Hi Bill,
It is giving only following odd message:
No values for GB_SGBSOL existing -> Skipping
No values for GB_BGBSOL existing -> Skipping

The log file is attached for further reference. Please have a look on that
as well.

Thanks and Regards,
Hirdesh Kumar


On Fri, Jun 24, 2011 at 2:19 AM, Bill Miller III <brmilleriii.gmail.com>wrote:

> What information was printed in the standard out and standard error files?
> Or in your logfile from the calculation? Were there any messages in there
> about missing values or anything else to suggest something went wrong?
>
> Also, what version of Amber/AmberTools are you using?
>
> -Bill
>
> On Wed, Jun 22, 2011 at 12:57 AM, Hirdesh Kumar <hirdesh.iitd.gmail.com
> >wrote:
>
> > Dear All,
> > This is regarding the per residue decomposition using perl script. I have
> > got the output result without any error but the value of non polar
> > solvation
> > energy term *i.e. *SGBSUR, BGBSUR and TGBSUR* *are zero for protein,
> > ligand, complex and delta as well.*
> > *
> >
> >
> >
> >
> > Considering the fact that it will affect the true decomposition
> > contribution, please suggest me the mistake I am doing. Please find the
> > attached input and output files.
> >
> > Thanks and Regards,
> > Hirdesh Kumar
> >
> > _______________________________________________
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> > 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
>



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Received on Fri Jun 24 2011 - 01:00:03 PDT
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