Dear colleagues
I'm trying to calculate the contribution of single amino acid to
the total binding free energy.
I'm using this input file:
Per-residue GB and PB decomposition
&general
endframe=500, ligand_mask=":497", verbose=1, interval=100,
/
&gb
igb=5, saltcon=0.100,
/
&decomp
idecomp=1, print_res="1-497"
dec_verbose=1,
/
However the generated file is strange because the main contribution is
given by the ligand.... Thus I deduced that I'm not probably
calculating an interaction energy decomposition but something else.
Can you help me?
Thanks a lot
Jacopo
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Received on Thu Feb 02 2017 - 13:00:02 PST
