Dear AMBER users,
I have performed MMPBSA calculation of a protein-ligand complex. And, I
have checked the keyword "inp=1" and "inp=2". But, when I have used inp=2,
then delta_G value increased and magnitude decreased substantially. I have
got delta_G value of -2.93 kcal/mol while using inp=2. I am not able to
figure it out. Also, importantly, vdW energy contribution is more for my
system. I have to consider dispersion term for my MMPBSA calculation.
Kindly help me with this regarding the obtained delta_G value while used
inp=2.
Thanks and regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 28 2024 - 22:00:02 PDT
