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
Fabrício
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Received on Mon Dec 05 2016 - 05:00:02 PST
