[AMBER] ReCpHMD Optimal values of ntcnstph, ntrelax, nstlim and numexchg

From: Fabrício Bracht <fabracht1.gmail.com>
Date: Mon, 5 Dec 2016 10:46:15 -0200

Hi. The first part of the question is regarding ntcnstph and ntrelax
variables. Since the ntrelax value controls the solvent relaxation period
after a state change, should the ntcnstph times the number of titratable
residues be larger than the ntrelax value?
Also I was wondering if there is some sort of consensus for good (wouldn't
even ask for optimal) values of nstlim and numexchg for replica exchange
constant ph simulations in explicit solvent.
I mean, how many protonation state exchanges have to be made within an
nstlim window?

Thank you
AMBER mailing list
Received on Mon Dec 05 2016 - 05:00:02 PST
Custom Search