AMBER Archive (2004)

Subject: Re: AMBER: MM_PBSA reproduction of literature values and accuracy

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Tue Oct 26 2004 - 02:05:51 CDT

Hello Karl,

as far as I see from your input file you are only calculating G(EtOH),
(no delta there). You would need the vacuum internal energy of EtOH to
set your reference state. However, as far as I know, MM-PBSA is normally
only used to compare different solvated states.

I also would suggest using PB instead of GB for the polar solvation part,
this might lead to more accurate results.

Regards,

Thomas

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