Indeed, pairwise decomp should be idecomp=3 or 4. Thanks for the report,
I'll fix it.
--Jason
On Sat, Feb 16, 2013 at 12:47 PM, George A. Khoury <gkhoury.princeton.edu>wrote:
> Hi Everyone,
> I noticed in this tutorial page:
> http://ambermd.org/tutorials/advanced/tutorial3/py_script/section6.htm
>
> the two portions describing per residue and pairwise energy decomposition.
>
> I think the input file for the pairwise decomposition has a very minor
> mistake in it that could lead to unintentional confusion:
>
> mmpbsa_pairwise_decomp.in<
> http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/mmpbsa_pairwise_decomp.in
> >
>
> Pairwise GB and PB decomposition
> &general
> endframe=50, verbose=1,
> /
> &gb
> igb=5, saltcon=0.100,
> /
> &pb
> istrng=0.100,
> /
> &decomp
> idecomp=1, print_res="5; 30-40; 170-200"
> dec_verbose=0,
> /
>
> >From the AMBER manual for the pairwise demonstration the idecomp I
> believe should be set to 3. If one ran the .in file here they would
> get a per residue decomposition.
>
>
> Thanks for your consideration and take care.
> George Khoury
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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 Feb 16 2013 - 12:30:03 PST
