Dear Amber Users,
I had few queries regarding the results of MMPBSA per residue decomposition
energy. I define receptor say 1-100, ligand say 200-300. I give the input
as follows :
&decomp
idecomp=1, print_res="41-58;230-300"
dec_verbose=1,
The tutorial says: "FINAL_DECOMP_MMPBSA.dat output file contains
information regarding the interaction of each residue with the rest of the
system broken down into component parts...".
1. Now the output I get for residue 41 is with respect to the ligand or to
the receptor or with the residues "230-300" or with the total complex?
2. Is there a way where I can specify residue 41 with respect to a group of
residues (like giving a mask) and calculate the energy of interaction?
Kindly help me sort out these queries.
Thanks
Soumya
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Received on Mon Sep 17 2012 - 02:00:03 PDT
