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unanswered Regarding wall_atomtype

  • batsaikhan_b
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5 years 9 months ago #7702 by batsaikhan_b
Regarding wall_atomtype was created by batsaikhan_b
Dear Experts,

I would like to run a simulation that uses pbc=xy in gromacs. It means I need to set walls in mdp. I set as follows:

nwall = 2 ; wall at z=0 and z=z-box
wall-type = 12-6
wall-density = 100 100
wall-atomtype = D D
wall-r-linpot = -3
ewald-geometry = 3dc ; Only Ewald sum compatible with slab geometry,$
wall-ewald-zfac = 3

However, I received the segmentation fault (core dumped) error.
I do not know the wall-density and wall-atomtype settings exactly.
Please, give me any advice.

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