I have attached the error message which I have found while I was trying to
calculate MMPBSA. I have also attached the coordinate files, prmtop and
inpcrd files for ligand and leap.log file.
On Mon, Feb 25, 2013 at 2:29 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Mon, Feb 25, 2013 at 1:33 PM, Saugata Hazra <saugata.iitk.gmail.com
> >wrote:
>
> > Yes, I want to calculate the total binding free energy of protein with
> both
> > ATP and Mg2+. I have already merged the files of Mg and ATP in one file
> > (the ligand file). But when I have tried to run MMPBSA, it gives an error
> > during "calculating ligand contribution". So, I need suggestion/help to
> > overcome this problem.
> >
>
> You need to provide the whole error message. The one you provided doesn't
> give nearly enough information to help debug.
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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--
*Know me Know fun, no me no fun!!!*
Dr. Saugata Hazra
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- chemical/x-pdb attachment: mg.pdb
Received on Mon Feb 25 2013 - 15:30:03 PST
