[ESPResSo] wall constraint use

[Matthew Hoopes]

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,

Matt

---------------------------------------------
Matthew Hoopes
Biophysics Graduate Group
University of California, Davis

address@hidden
530-752-6452
---------------------------------------------