[gmx-users] How to describe the Dynamic equilibrium between two states?
nima.slt at gmail.com
Mon Nov 7 10:34:08 CET 2016
Hello dear GROMACS users
I have recently submitted a manuscript
studying interactions of peptide-surface system.
one of the referees has asked
"For the adsorption of the peptide on Au(111) in Figure 3 it seems that
there is a dynamic equilibrium between two states (with Rg=0.8 and Rg=0.9).
The difference is noted in the text (pg 9), but no attempt is made to
explain this behavior. Is there a link to binding energies ? How does this
fact compare with the cited work of Ref 54/55 ? Also the different
adsorption kinetics (timescale needed for adsorption)
should be discussed.
Fig 3 is radius of gyration as a function of time and it's link is provided
Refrence 54 and 55 of m
manuscript is Force-Field
papers. (Golp-CHARMM and AgP-Charmm FFs)
I can not understand about the relationship of this figure to
What measure or analysis is considered appropriate to
explain this "Dynamic Equilibrium" and
cite this question
Is it possible to study adsorption kinetics from one simulation?
Millions of thanks in advance for any tips or guidance
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