Hello,
I, Ms. Kankana Bhattacharjee, recently started learning AMBER software
and mainly involved in MMPBSA of protein-ligand binding calculations. I am
using AMBER22 version and trying to reproduce one article where SASA
parameters "gamma" and "beta" values were given during non-polar solvation
free energy computation. And, authors' used AMBER12 version for the MMPBSA
calculation. I would like to know, how can I include "gamma" and "beta"
values for non-polar solvation free energy term in "mmpbsa.in" script ? I
went through the MMPBSA calculation of ras-raf tutorial and didn't find any
keywords regarding SASA parameters in mmpbsa.in file.
Your suggestions would be highly appreciated.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
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Received on Wed Aug 16 2023 - 05:00:02 PDT
