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 - 21:00:02 PDT
