Hi Gomacians,<br><br>            I want to use implicit wall.<br><br>I set the mdp parameters as follows.<br><br>nwall                    = 2<br>wall_type                = 9-3<br>wall_r_linpot            = 1<br>wall_atomtype            = Au Au<br>

wall_density             = 58.01 58.01<br>wall_ewald_zfac          = 3<br><br>Also set LJ parameters in topology file.<br>Au    196.9665     0.000      A     6.53000e-02 3.40800e-01  ; Gold<br><br>However, <br><br>        In mdout file i get <br>

<br>   nwall                = 2<br>   wall_type            = 9-3<br>   wall_atomtype[0]     = 7    #############why 7?<br>   wall_atomtype[1]     = 7<br>   wall_density[0]      = 58.01<br>   wall_density[1]      = 58.01<br>

   wall_ewald_zfac      = 3<br>   System-wall0    0.00000e+00   -1.17533e+02    0.00000e+00    0.00000e+00<br>   System-wall1    0.00000e+00   -2.41204e-01    0.00000e+00    0.00000e+00<br>    wall0-wall0    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00<br>

    wall0-wall1    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00<br>    wall1-wall1    0.00000e+00    0.00000e+00    0.00000e+00    0.00000e+00<br><br clear="all">Is this an error? can somebody tell me how 9-3 wall parameters are calculated in gromacs?<br>

Do I need to specify anything else?<br><br>Thanks in advance<br>-- <br><div><div> Abhijeet
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