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Re: [ESPResSo-devel] Suggestions for ESPResSo++

From: Vincent Ballenegger
Subject: Re: [ESPResSo-devel] Suggestions for ESPResSo++
Date: Fri, 25 Jan 2008 15:59:15 +0100
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>We already have a number of ideas concerning this new program.  To
>make sure that we did not forget any crucial feature for the new
>software, we want to ask you to help us!

Is there somewhere a web page listing the current ideas for espresso++?

Some suggestions:
1) Monte Carlo simulations (NVT, NpT, grand-canonical)
2) Non-cubic boxes in P3M
3) Simulations of polarizable systems (ions+dipoles).
  Since P3M already deals with dipoles, it's only a matter of computing 
self-consistently the induced dipoles.
4) espresso could also be used to simulate molecular systems such ions in 
TIP4P water (or any other rigid-body point-charge model). If anybody has 
already tried that, I'd interested in knowing if this works well, or if the 
simulation is too slow.


 /                                           \
 |  Dr.  Vincent Ballenegger                 |
 |  Institut UTINAM                          |
 |  Université de Franche-Comté              |
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