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Re: [ESPResSo-users] Berendsen in espresso

From: Axel Arnold
Subject: Re: [ESPResSo-users] Berendsen in espresso
Date: Thu, 23 Jan 2014 15:29:56 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.2.0


There is no Berendsen "thermostat" implemented in Espresso. Espresso is
designed for coarse-grained simulations, which are typically less
problematic in equilibrating, which is the main use of this thermostat.
Some people also use it in production, which however only sort of works
in dense systems. In the typically quite dilute coarse-grained models,
it becomes really obvious that Berendsen gives a wrong energy distribution.

Best regards,

On 01/23/2014 03:03 PM, Leandro Cristante de Oliveira wrote:
> Dear espresso users,
>     First of all, congrats on the so nice espresso package.   I am a
> newbie on it, but I am lovin'  to work with it.
>     I would like to know: is it Berendsen thermostat implemented in
> espresso 3.2.0? If so, how to use it?
> Best regards,

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

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