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Re: Confinement or hard/harmonic walls in espresso

From: Wasim Abdul
Subject: Re: Confinement or hard/harmonic walls in espresso
Date: Mon, 11 Jul 2022 17:01:03 +0530

Thank you a lot! Most likely this will solve my requirement.

On Mon, Jul 11, 2022 at 3:29 PM Jean-Noël Grad <> wrote:

You are probably looking for the Wall shape:

The particle_type argument is used to set up the potential between the
wall and the particles. If the particle type is 0 and shape type is 1, a
Lennard-Jones potential can be set up as follows:

system.non_bonded_inter[0, 1].lennard_jones.set_params(
     epsilon=1.0, sigma=5.0, cutoff=15.0, shift="auto")

A minimal working example with visualization is available in this

./pypresso ../samples/ --wall


On 2022-07-11 11:03, Wasim Abdul wrote:
> Hi, I need to implement a hard/elastic wall. Though I am new to
> espresso, I did not find anything regarding hard walls in the
> documentation. Please help.
> Thanks,
> Wasim

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