[gmx-users] Implicit walls.

[Yves Dubief]

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)?
    Thank you in advance.
    Yves
    --
    Yves Dubief, Ph.D., Assistant Professor
    University of Vermont, School of Engineering
    Mechanical Engineering Program
    Vermont Advanced Computing Center
    206 Farrell Hall, 210 Colchester Ave, Burlington, VT 05405