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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 |
User-agent: |
KMail/1.9.1 |
Hi,
>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.
Vincent
_________________________________________
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| Dr. Vincent Ballenegger |
| Institut UTINAM |
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