[gmx-users] Flying water on monolayer?

Hector Mrz-Seara Monne hseara at netscape.net
Thu Nov 11 08:08:44 CET 2004

Hi all,
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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