[gmx-users] walls with slab of water

[Jochen Hub]

Hi,

I would use a flat-bottomed position restraint in Z-direction for this 
purpose, see the Gromacs manual.

Cheers,
Jochen

Am 25.02.18 um 10:17 schrieb Adriano Santana Sanchez:
> Hi,
> 
> I am trying to run a SLAB of water with a solute and I want to put a wall
> on the z axis edge.
> 
> My problem is how to define *wall_atomtype *in the topology file or in the
> .itp
> 
> I am using oplsaa.ff force field with SPC/E water.
> 
> This is a section of the .mpd:
> 
> Neighborsearching and short-range nonbonded interactions
> cutoff-scheme            = verlet
> nstlist                  = 1
> ns_type                  = grid
> pbc                      = xy
> nwall                    = 2
> *wall_atomtype            = W1 W2*
> wall_type                = 10-4
> wall_r_linpot            = -1
> wall_density             = 5 5
> wall_ewald_zfac          = 3
> ewald_geometry           = 3dc
> rlist                    = 1.2
> -----------------------------------
> ERROR 1 [file topol.top, line 45]:
>    Specified wall atom type W1 is not defined
> ERROR 2 [file topol.top, line 45]:
>    Specified wall atom type W2 is not defined
> 
>   Thanks,
> Adriano
> 

-- 
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Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189
http://cmb.bio.uni-goettingen.de/
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