[gmx-users] simulations using structureless surface-2

[Berk Hess]

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> From: singh at biophysik.chemie.uni-dortmund.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] simulations using structureless surface-2
> Date: Wed, 1 Aug 2007 16:10:36 +0200
> 
> Dear Erik,
> The wall which I want to introduce will interact with 9-3 potential only and
> will have no charges. 
> Will it be more appropriate to calculate it where the nonbonded interactions
> are calculated in gromacs (nonbonded.c ?)  and then update the total
> potential energy?
> In principle it sounds "simple" but I totally get lost as soon as I open
> nonbonded.c
> Is there any other place where it will be relatively easier to implement it?
> 
> With Regards,
> Gurpreet Singh

In the CVS version of Gromacs exactly this option has been implemented.
The parameters are explained in share/html/online/mdp_opt.html
Note that the CVS version might be instable, especially in parallel,
but for your simple system it probably works fine.

Berk.

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