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[ESPResSo-devel] User Guide on ELC and noneutralization


From: Medina Hernando, Stefan
Subject: [ESPResSo-devel] User Guide on ELC and noneutralization
Date: Thu, 23 Feb 2012 20:58:53 +0000

Hey guys,

I was wondering why there is no information in the user guide about how to use 
ELC with dielectric contrast. The testsuite seems to work and the basic command 
is the same as for MMM2D as far as I see, so maybe that would be a good idea to 
add that.

Also, there is this thing with the "-noneutralization" command when dealing 
with non-neutral systems. There is no information about that command in the 
user guide as well. I now figured out for myself, that one has to add that 
command, but I find its name somehow misleading. Actually when activating that 
feature there IS a neutralization done by the artificially added homogeneous 
background, so I would say its name should rather be neutralization, or even 
better let it get that information from the total charge of the system itself.

What do you think?

Cheers,

Stefan




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