Re: [ESPResSo-users] coulomb interaction before or after warm-up?

[Axel Arnold]

On 02/10/2014 03:44 PM, roya moghaddasi wrote:

On Sunday, 9 February 2014, 0:54, roya moghaddasi <address@hidden> wrote:

Hello everybody,

In Espresso manual, it says that we should put coulomb interaction after warm-up integration, but in some Espresso samples coulomb interaction comes before the warm-up integration. I don't know which is right? Can you please help me?

Hi,

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.

Cheers,
Axel

-- 
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
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