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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