Re: [AMBER] Query regarding mmpbsa output file

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Sat, 12 Mar 2011 11:28:04 +0530

Hi Bill,
I again tried to do the analysis and the output in logfile and again the
same thing is happening. I am not able to figure out any error in the output
file. Here I am attaching the files for your reference.

Hirdesh

On Fri, Mar 11, 2011 at 8:14 PM, Bill Miller III <brmilleriii.gmail.com>wrote:

> Obviously there is no error in the logfile. Have you checked all the other
> output files for errors? Based on the logfile, it doesn't look like it
> finished calculating the very last step for the ligand. Could the
> calculation have ran out of time on the wall-clock?
>
> -Bill
>
> On Fri, Mar 11, 2011 at 9:24 AM, Hirdesh Kumar <hirdesh.iitd.gmail.com
> >wrote:
>
> > Hi All,
> > I tried to calculate the binding free energy for my protein-ligand
> complex.
> > For the same I followed the tutorial given at amber site. The extraction
> of
> > coordinates was ok, and then I run the binding_energy.mmpbsa. The run was
> > fine (as no error in the log file). It calculated the contribution of
> > complex, receptor and ligand ( as displayed in the log file). Here I am
> > attaching the log file as well. But at last I am not getting *
> > snapshot_statistics.out*.
> >
> > I am not able to figure out the problem. Suggest me something
> >
> > Hirdesh
> >
> > _______________________________________________
> > 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
>


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Received on Fri Mar 11 2011 - 22:00:02 PST
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