[gmx-users] Implicit walls.

Yves Dubief ydubief at uvm.edu
Thu Jun 11 12:23:28 CEST 2009

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  
    Thank you in advance.
    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

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