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Re: [ESPResSo-users] Simulation of polar and nonpolar molecule

From: Axel Arnold
Subject: Re: [ESPResSo-users] Simulation of polar and nonpolar molecule
Date: Thu, 19 Sep 2013 09:51:54 +0200
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.8; rv:17.0) Gecko/20130801 Thunderbird/17.0.8


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.


JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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