[gmx-users] Implicit walls.
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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