[gmx-users] Wall potential

[Abhijeet Joshi]

Hi Gomacians,

            I want to use implicit wall.

I set the mdp parameters as follows.

nwall                    = 2
wall_type                = 9-3
wall_r_linpot            = 1
wall_atomtype            = Au Au
wall_density             = 58.01 58.01
wall_ewald_zfac          = 3

Also set LJ parameters in topology file.
Au    196.9665     0.000      A     6.53000e-02 3.40800e-01  ; Gold

However,

        In mdout file i get

   nwall                = 2
   wall_type            = 9-3
   wall_atomtype[0]     = 7    #############why 7?
   wall_atomtype[1]     = 7
   wall_density[0]      = 58.01
   wall_density[1]      = 58.01
   wall_ewald_zfac      = 3
   System-wall0    0.00000e+00   -1.17533e+02    0.00000e+00    0.00000e+00
   System-wall1    0.00000e+00   -2.41204e-01    0.00000e+00    0.00000e+00
    wall0-wall0    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00
    wall0-wall1    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00
    wall1-wall1    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00

Is this an error? can somebody tell me how 9-3 wall parameters are
calculated in gromacs?
Do I need to specify anything else?

Thanks in advance
-- 
 Abhijeet
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