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[ESPResSo] wall constraint use

From: Matthew Hoopes
Subject: [ESPResSo] wall constraint use
Date: Mon, 4 Feb 2008 16:47:26 -0800

I am trying to use wall contraints and am looking for a simple example. Perhaps someone has added these to a sample file like the lj-liquid.tcl.
A few questions:
1.) Is a normal +1/-1 needed for floor/ceiling distinctions (i.e. is it one sided)?
2.) Is a normal [0 0 1] wall constraint an infinite plane extending through all periodic images?
3.) Why do two normal [0 0 +/-1] wall contstraints at dist z=0 and z=10 in a 10x10x10 box give a constraint violation error for one particle which starts at the center [5 5 5]?
4.) Can the wall constraint be placed (in pairs if necessary) at [5 5 5] in a 10x10x10 box with particles above or below the pair?
5.) Does the wall constraint work with analyze energy?
6.) Does Partial_Periodic help solve any problems that may arise with the above scenarios?
Thank you,

Matthew Hoopes
Biophysics Graduate Group
University of California, Davis



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