[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: Confinement or hard/harmonic walls in espresso
From: |
Jean-Noël Grad |
Subject: |
Re: Confinement or hard/harmonic walls in espresso |
Date: |
Mon, 11 Jul 2022 11:59:24 +0200 |
User-agent: |
Roundcube Webmail/1.4.13 |
Hi,
You are probably looking for the Wall shape:
https://espressomd.github.io/doc4.2.0/constraints.html#wall
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:
```python
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
sample:
```sh
./pypresso ../samples/visualization_constraints.py --wall
```
Best,
JN
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