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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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat Jun 22 2013 - 08:30:02 PDT
