Dear AMBER !
I would like to do the per residue energy decomposition for the simulation
I have done. the protein residue goes from 1-142 and the ligand goes from
143-146
I would like to know how i can do it for the residue of interest in the
protein to the whole ligand .
I used the following input
Per-residue GB and PB decomposition
&general
endframe=50, verbose=1,
/
&gb
igb=5, saltcon=0.100,
/
&pb
istrng=0.100,inp=1,radiopt=0,
/
&decomp
idecomp=1, print_res="1-142; 143-163"
dec_verbose=1,
/
in this i have mentioned the whole protein and ligand , how i use the
residue flag to give it more specific of some cut off distance from the
ligand to the protein binding site.
thank you
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Received on Fri Sep 18 2015 - 10:30:04 PDT
