How old is your version of the MMPBSA.py? I do not believe decomp was
supported in the earlier releases of MMPBSA.py. However, if you download the
updated source code the from tutorial website (
http://ambermd.org/tutorials/advanced/tutorial3/py_script/) and re-compile
mmpbsa_py this should fix this error. Don't forget to apply the patches to
the source code, which can also be found on the website.
Good luck!
-Bill
On Wed, Nov 10, 2010 at 3:09 PM, <kbarakat.ualberta.ca> wrote:
> Hello,
>
> I'm running energy decomposition for my system. I'm using this input
> file (see below), however the python script doesn't recognize the
> &decomp keyword. Do I miss something. Sorry, I'm new to this script.
>
> Thanks,
> Khaled
>
> Input file
> &general
> startframe=1, endframe=1000, interval=100,
> keep_files=2, entropy=1,
> /
> &pb
> istrng=0.15, fillratio=4.0
> /
> &gb
> igb=2, gbsa=1, saltcon=0.150,
> surften =0.0072, surfoff = 0.09,
> /
> &decomp
> idecomp=1, print_res="1-237"
> dec_verbose=1,
> /
>
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Nov 10 2010 - 12:30:05 PST
