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Re: [ESPResSo-users] Simulation of polar and nonpolar molecule
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo-users] Simulation of polar and nonpolar molecule |
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Date: |
Thu, 19 Sep 2013 09:51:54 +0200 |
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User-agent: |
Mozilla/5.0 (Macintosh; Intel Mac OS X 10.8; rv:17.0) Gecko/20130801 Thunderbird/17.0.8 |
Hi!
On 18.09.13 19:59, padidela uday wrote:
How can I simulate a polar and nonpolar molecule?
There are many modelling options, from atomistic to simple dumbbell
models. You need to decide which level of detail you need for the effect
you are interested in, then decide for a model. Most models can be
scripted using Espresso.
And another query is, for example if I would like to simulate cations
and anions in presence of water.
How should I proceed?
Best is to start with a literature search on what others have done and
decide for a model, as is true for most problems.
Regards,
Axel
--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609