[gmx-users] water distortion above bilayer

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 19 08:14:52 CEST 2008


ANINDITA GAYEN wrote:
> Hi all,
> 
> In the TIP4P water layer above my dmpc bilayer after 100ps (OPLS-BERGER) 
> a hole is being formed. Some water molecules are absent in the water 
> layer, but the total no of water molecules are same. This is my semi.mdp 
> file

This sounds like normal behaviour under periodic boundary conditions. 
Check the other side of the boundaries. See 
http://wiki.gromacs.org/index.php/Periodic_Boundary_Conditions

Mark



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