[gmx-users] flying water on monolayer

Hector Martinez-Seara Monne h.seara at qf.ub.es
Fri Nov 12 16:26:25 CET 2004

Hi all (sorry for send it again),
I'm simulating a monolayer in gromacs 3.2.1. I have a brief question 
that maybe someone more experimented has just due with. The fact is that 
everything seems to be all right except that some waters (6 of 20000) 
fly away from the bottom of the layer of water under the monolayer till 
reach the the top of the monolayer ( I'm using periodic conditions xyz), 
some of them remain there some time then they come back to the water 
layer but in fact there's always an average of water molecules in the 
top of my monolayer. The  force field that I'm using is GROMACS ( 
gromos-87 + extended) and the water are SPC. That's normal? there's any 
way to fix it? There are any  significant change for that I have to take 
in consideration?

Thank you, Hector

   Hector Martínez-Seara Monné

            Universidad de Barcelona
                Dept. Química Fisica

         hseara at netscape.net

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