CONDITIONED_DISTANCE and the adsorption of H+ onto a surface

Luca lcb... at gmail.com
Tue Oct 17 15:56:42 UTC 2017


Dear all,
I am trying to study the H+ transfer from water to a surface.
The H+ in solution is present as H3O+ so in principle I have to use one CV 
(CV1) to split/form the H3O+ (H2O ---H+) and a second CV (CV2  to)drive the 
H+ eventually onto the surface.
CV1, I could used Coordination Number over KINDS_FROM H,  KINDS_TO O.
For the second CV I would use the projection along Z axis (perpendicular to 
the surface) of the H+ atom with respect the surface, maintaining the H+ 
indistinguiscible.
It seems to me that this is more or less what the CONDITIONED_DISTANCE do. 
Nevertheless, I did not understand how actually it works.  Where, can I 
find  more info about that? 
I understood:
when  H+ has a coordination number equal to zero ( e.g. KINDS_FROM H,  
KINDS_TO O and R0 1.3) the distance between the H+ and an atom at the 
surface is evaluated and so on.
ATOMS_DISTANCE: it should be the distance between the delocalized H+ and an 
atom of the surface. Actually, I would to use the z-projection, somethin 
like the 
"plane distance CV", but  to grasp the process also only one atom of the 
surface distance could work. However, if there are not other options, I 
could try to add z-projection in the code.

Any advice is greatly appreciated.

Luca  

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