On Mon, May 26, 2014 at 11:52 PM, Arunima Shilpi <writetoash28.gmail.com>wrote:
> Dear Sir
> I have one query. While we execute MMGBSA/MMPBSA using the following file
>
> Can you tell me how do we make protein-ligand pair for print residue. I am
> sending you the minimized file for protein-ligand complex. Kindly guide me
> with the residue paring.
>
>
>
> Input file for running PB and GB in serial
> &general
> startframe=1, endframe=5000, interval=50,keep_file=0,
> /
> &gb
> igb=5,saltcon=0.15,
> /
> &decomp
> idecomp=1,
> print_res="",
> dec_verbose=1,csv_format=0,
>
Your print_res variable is empty (and you never terminated the &decomp
namelist). See the definition of print_res in the Amber manual -- this
variable is responsible for controlling which residue pairs will have their
interactions printed to the output file.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue May 27 2014 - 03:30:02 PDT
