[gmx-users] keeping water (entirely) out of the bilayer core

Christopher Neale chris.neale at mail.utoronto.ca
Sun May 5 20:44:04 CEST 2013

Thank you XAvier,

The only thing I could find in the 4.6.1 manual about repulsive interactions is the repulsive part of the LJ and Buckingham potentials, in addition to tabulated potentials. Were you referring to one of these?


-- original message --

You could define a repulsive potential that would apply to water molecules. I am not sure how it is called but it is available and described in the manual. 

On May 4, 2013, at 2:46, Christopher Neale <chris.neale at mail.utoronto.ca> wrote:

> Dear users:
> I am interested in running simulations of lipid bilayers in which I keep all water molecules out of the bilayer core
> (not just statistically, but absolutely). However, I have been unable to figure out how to do it. 
> I'll list what I have tried in the hope that others have some ideas or even perhaps know how to do this 
> with standard gromacs.

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