|
Hi,
I am using the implicit wall method available in 4.0.x and I cannot
seem to find any published work on the method, aside from the
manual. I think I have an overall understanding of the
method, but I am not confident about some key details:
- Is the force generated from the wall derived from a
continuum representation of the wall based on the surface
density, or from a lattice of virtual atoms? I am leaning
toward #1 just because it works great under NPT
- What is the depth of the virtual wall when wall_r_linpot=0?
Is it LJ cutoff? or "zero"?
- Are any of developer willing to validate the paragraph we
plan on writing in my student thesis and future publications
(when it's all ready)?
Is anyone who can clear the "Walls" feature in the gmx 4.0.x? Same as Yves (see the end), I cannot find any related reference or publication citing it. Generally the potential on wall is in continuum format. But if it is also true here, what the "wall_density" for? I guess it is based on a lattice model. If I want to build silicon or graphene walls, what kind of values is suitable for them? Any reference? regards, Baofu Qiao [gmx-users] Implicit walls. Yves Dubief Hi, Thank you in advance. Yves |
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