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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