Dear All
I am trying to calculate binding free energy decomposed per residue basis
using the MMPBSA.py script. My input file is as follows
Input file for running PB
&general
startframe = 5001
endframe=10000
verbose=1,
interval =50
keep_files=0
receptor_mask= :1-147
ligand_mask= :148
/
&pb
indi =8
istrng=0.150,
/
&decomp
idecomp=1, print_res="1-148"
dec_verbose=1,
/
The total binding free energy and sum of free energies from individual
residues are not matching if the dielectric constant is different from 1.
Actually, the electrostatic part of free energy is not affected by the
dielectric constant in decomposed part of the result, and it is totally
different from the total free energy.
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Received on Thu Apr 08 2021 - 10:30:02 PDT
