|Subject:||Re: [ESPResSo-users] coulomb interaction before or after warm-up?|
|Date:||Mon, 10 Feb 2014 16:03:42 +0100|
|User-agent:||Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.3.0|
On 02/10/2014 03:44 PM, roya moghaddasi wrote:
that depends on taste and how stable your system is. Espresso can handle both.
In dense systems, one probably has to warm-up both LJ and electrostatics simultaneously, since randomly placed charges first need to arrange such that they screen the field, which they can do easier if the LJ is still soft. In dilute systems, it is probably sufficient to just warm-up LJ first and then just turn on electrostatics, which is faster.
Since warm-up is unphysical anyways, it is up to you what to do. Basically, everything is ok as long as your system comes to a point where it can run stably with the desired parameters.
-- JP Dr. Axel Arnold ICP, Universität Stuttgart Allmandring 3 70569 Stuttgart, Germany Email: address@hidden Tel: +49 711 685 67609
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