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md wall parameters
- nanogod
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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
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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- xavier
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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.
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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