[AMBER] ligand residue interaction

From: Arunima Shilpi <writetoash28.gmail.com>
Date: Sun, 6 Apr 2014 08:30:39 +0530

Dear Sir,

Many many thanks for your response. I just have one query is here in
print_res I have to mention the residue number for ligand as well as
protein residue along the active site. I did not get which residues
should I mention over here.

Looking for your reply


Regards

Arunima

use this input

Input file for running PB and GB in serial
&general
 startframe=1, endframe=5000, interval=5,keep_file=0, (please amend frames
accordingly)
/
&gb
igb=5,saltcon=0.15,
/
&decomp
idecomp=1, print_res="561;72;15;219;184;114;110;113;115;116", (yellow
highlighted is the ligand number)
dec_verbose=1,csv_format=0,
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Received on Sat Apr 05 2014 - 20:30:03 PDT
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