[gmx-users] Re: simulation of water near hydrophilic surface with gromacs

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 19 19:58:17 CEST 2005

On Wed, 2005-10-19 at 18:56 +0200, Nikolai Smolin wrote:
> Dear Prof. Dr. David Spoel, 
> i am going to use different types of the LJ interaction potential in my
> simulations on water (TIP4P)near hydrophilic surfce and sphere. For example
> to mimic a hydrophilic wall - water (or spherical surface - water) interaction 
> it is accepted to use LJ(9-3) potential, but keeping water-water interaction  
> as LJ(12-6) at the same time. Is it possible to do this in gromacs?
> I found that it is may possible to do with "glas" options but it is not clear 
> from the manual of gromacs.
In principle yes, check
	author	    = {E. J. W. Wensink and A. C. Hoffmann and M. E. F. Apol and
H. J. C. Berendsen},
	title	    = {Properties of adsorbed water layers and the effect of
	  adsorbed layers on interparticle forces by liquid bridging},
	journal     = {Langmuir},
	year	    = {2000},
	volume	    = {16},
	pages	    = {7392-7400}

However, I don't think the option has been used lately, so you'll have
to try things out. Please put further questions on the mailing list.

> Thanks in Advance.
> With best regards,
> Nikolai Smolin.

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