[gmx-users] simulations using structureless surface-2

Berk Hess gmx3 at hotmail.com
Wed Aug 1 16:52:11 CEST 2007

> 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.


With Windows Live Hotmail, you can personalize your inbox with your favorite color.

More information about the gromacs.org_gmx-users mailing list