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<div class="msgHead">Hi, <br>
<br>
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. <br>
<br>
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?<br>
<br>
regards,<br>
Baofu Qiao<br>
<br>
<span class="subject">[gmx-users] Implicit walls.</span>
<p><span class="sender">Yves Dubief</span><br>
<span class="date">Thu, 11 Jun 2009 03:32:11 -0700<br>
</span></p>
<p><span class="date">Hi,<br>
</span></p>
</div>
<tt>I am using the implicit wall method available in 4.0.x and I cannot
</tt><tt>seem to find any published work on the method, aside from the
manual. </tt><tt>I think I have an overall understanding of the
method, but I am not </tt><tt>confident about some key details:
</tt><tt>- Is the force generated from the wall derived from a
continuum </tt><tt>representation of the wall based on the surface
density, or from a </tt><tt>lattice of virtual atoms? I am leaning
toward #1 just because it </tt><tt>works great under NPT
</tt><tt>- What is the depth of the virtual wall when wall_r_linpot=0?
Is it LJ </tt><tt>cutoff? or "zero"?
</tt><tt>- Are any of developer willing to validate the paragraph we
plan on </tt><tt>writing in my student thesis and future publications
(when it's all </tt><tt>ready)?
</tt>
<pre style="margin: 0em;"> Thank you in advance.
Yves
</pre>
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