[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ESPResSo] activate PBC explicitly
From: |
Olaf Lenz |
Subject: |
Re: [ESPResSo] activate PBC explicitly |
Date: |
Fri, 27 Feb 2009 08:10:33 +0100 |
User-agent: |
Thunderbird 2.0.0.19 (X11/20090105) |
Hi!
Ahmad A. J. Agung wrote:
... I found that some particle
position actually out of box . What I want to ask are:
1. Does Espresso automatically do any analyze (e.g. rdf, rg, energy,
pressure, etc) by applying pbc? Or we should add any command to activate
pbc.
PBC is the default in Espresso. If you don't use PARTIAL_PERIODIC, the
system will be fully periodic in all directions. Of course, all
integration, analysis etc. are supposed to heed this correctly.
As for the positions outside the box, please read the corresponding FAQ
entry:
http://espressowiki.mpip-mainz.mpg.de/wiki/index.php/FAQ#Some_coordinates_are_outside_of_the_box.21
> Does anyone can help or suggest me, what made the particle position at
> both script will be diiferent after integration?
The positions of two intergration steps are different, as Espresso is
using a Langevin thermostat by default, which has a random component.
3.Does all above have connection with PARTIAL PERIODIC feature?
No. PARTIAL_PERIODIC is important if you do NOT want periodicity in all
or some directions. Otherwise, the system is always periodic.
Olaf