Hi, I had this problem with Amber12, which was solved by making sure that
the ligand ID is included in the "print_res" option.
Do let me know if you have solved it in some other way. Thanks.
On Sat, Jun 22, 2013 at 4:06 PM, Jason Swails <jason.swails.gmail.com>wrote:
> Can you send me your topology files and a trajectory with 1 or 2 frames
> off-list so I can try to reproduce this problem?
>
> Thanks,
> Jason
>
>
> On Sat, Jun 22, 2013 at 10:36 AM, M Elkot <mahmoudelkot.gmail.com> wrote:
>
> > Dear Amber experts,
> >
> > I ran the following script to compute the MMPBSA-GB per-residue energy
> > decomposition. The deltaG comes out, however, the per-residue
> > decomposition takes forever without termination or writing out results
> > (even when I test on 3 frames only), any help would be appreciated.
> >
> > Input file for running PB and GB in serial
> > &general
> > startframe=1, endframe=2000, interval=20, keep_files=2
> > /
> > &gb
> > igb=5,saltcon=0.15,
> > /
> > &decomp
> > idecomp=3, print_res="184;185",
> > dec_verbose=2,
> > /
> >
> >
> >
> > Thanks a lot
> > M Elkot
> > UKZN, SA
> >
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Jun 24 2013 - 06:00:05 PDT
