Dear all,
I am doing per residue decomposition of MM/GBSA energies using python
script in AmberTools15. Following are the important inputs from my
input file:
&general
receptor_mask=:1-118, ligand_mask=:119-120,
/
&gb
igb=2,
/
&decomp
idecomp=1, print_res="1-118; 119-120"
/
Residue 1: to 118 is protein and 119-120 is the ligand. I am little
puzzled about the sum of the contribution from individual protein
residues. In my case, sum of all 120 residues (protein + ligand
residues) is equal to the total binding energy (-27 kcal/mol).
Whereas, I expect that the sum of the contribution from all the
protein residues (1-118) should be equal to total binding energy.
Similarly, for ligand (119-120) it should be equal to total binding
energy. Do you think, I am doing some mistake in assigning some of
the keys ?
Best,
Mish
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Received on Tue Jun 07 2016 - 23:00:02 PDT
