normal md wall parameters

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10 years 10 months ago #1668 by nanogod
md wall parameters was created by nanogod
Hey,

I have trouble with applying two walls to my pbc simulation box. I have tried the following:

pbc = xy
nwall = 2
wall_type = 9-3
wall_atomtype = P5 P5
wall_r_linpot = 1 1
wall_density = 10 10
ewald_geometry = 3dc

But keep getting segment fault or problems with molecules outside the wall. Does any one have experience in this?

Kind regards
Morten

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10 years 10 months ago #1669 by xavier
Replied by xavier on topic md wall parameters
Hi Nanogod,

I do not have any experience with the definition of walls in GMX. You may have more chances in the GMX user list.

nanogod wrote: Hey,

I have trouble with applying two walls to my pbc simulation box. I have tried the following:

pbc = xy
nwall = 2
wall_type = 9-3
wall_atomtype = P5 P5
wall_r_linpot = 1 1
wall_density = 10 10
ewald_geometry = 3dc

But keep getting segment fault or problems with molecules outside the wall. Does any one have experience in this?

Kind regards
Morten

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