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Re: [ESPResSo-users] Optimization of box length

From: Salim Maduar
Subject: Re: [ESPResSo-users] Optimization of box length
Date: Wed, 06 Apr 2016 11:03:16 +0300

Hi, Nairhita,

Particle diameter is setup by its interaction range. It is enough to set box_size> 3*interaction range. If r_cut=1.0 then you should be able to set Box_L=3.1.

In order to confine the system you need to setup wall constraints, because otherwise you are simulation a system with 3D periodicity.

Best regards,

06.04.2016, 10:51, "Nairhita Samanta" <address@hidden>:

Hi Salim!

    Thank you for your reply. So that means the cell should have the length which is at least (particle diameter +  3*interaction in its both side i.e. left and right)?


On Wed, Apr 6, 2016 at 1:03 PM, Salim Maduar <address@hidden> wrote:
Hi, Samanta

For the purposes of domain decomposition the simulation cell should have at least 3*interaction ranges in each dimension.
If your goal is to confine your system in a narrow region you can you use wall constraints.
The particles should be setup between two wall constraints.

Best regards,

06.04.2016, 10:22, "Nairhita Samanta" <address@hidden>:

Hello all!

      I wanted to ask if I want to have a simulation box which is not particularly cubic, but with a smaller length in one direction in comparison to other, is it really possible? I tried to set the box_height loser than the other sides, but I cant reduce it after a certain limit. I am not understanding, what sets this optimum height? I feel if it is higher that the particle size and LJ cut, it should be feasible. But that is not the case, it is asking for even higher box-height.



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