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Re: [ESPResSo-users] Reduced Units

From: Axel Arnold
Subject: Re: [ESPResSo-users] Reduced Units
Date: Tue, 18 Mar 2014 14:55:15 +0100
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On 18.03.14 14:35, roya moghaddasi wrote:
Dear Axel,
Thank you for your reply,
how can I solve this problem?
That depends on the system you simulate, which I don't know.

May I use integrate 10000000 instead of integrate 100000 in my warm_up loop?
Both are not reasonable. If you don't have a really strange system, you would do something like 100x100 steps, with forcecap increasing from 10 by steps of 10 or so.

Do you have any other suggestions?
I think I recently said already on this mailing list that the only thing that you can do is to monitor the  different energy contributions and check which one gets excessive. Then you can start thinking about what to do to slowly ramp up this interaction. There is no general recipe, you will need to figure out what works for your system.


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

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