Dear All
I am trying to calculate binding free energy decomposed per residue basis
using 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. I
am attaching here my results at dielectric constant = 8.
Sincerely
Abdul Basit
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
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Received on Wed Apr 07 2021 - 09:00:05 PDT
