Hi Matthew,
In your case the blue curve is better because it is smoother hence easier to integrate. The DV/DL curve and values highly depend on your system and I cannot say they are correct or not, but look reasonable.
gti_cut only affects cases where the TI region size is greater than NB cutoff. You probably will not see effect from different git_cut_sc values in most cases.
Best,
Taisung
From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Sent: Monday, November 28, 2022 10:42 AM
To: accuratefreeenergy.gmail.com
Cc: AMBER Mailing List <amber.ambermd.org>
Subject: Re: {SPAM?} [AMBER] scbeta, wrong default?
Hi Taisung,
Thank you; I really appreciate your help!
Following up on this matter, attached is a figure showing the DV/DL curve for a fast-growth TI simulation with either scbeta=50 Å^2 (blue) or scbeta=1.0 Å^2. Is it correct to say that the blue curve is far better because it is smoother (e.g., it doesn’t have the “shelf” or “staircase” appearance as the red curve)? Does the shape of either curve or the magnitude of the DV/DL values look resonable?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 29 2022 - 06:00:02 PST
