[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: Polymer modeling
From: |
Florian Weik |
Subject: |
Re: Polymer modeling |
Date: |
Fri, 29 May 2020 08:34:24 +0000 |
User-agent: |
Horde Application Framework 5 |
Hi Justine,
you can find a setup for a minimal (Kremer-Grest) polymer simulation in
Espressos
samples in `samples/minimal-polymer.py`. Polymerization I think can be
potentially
modeled by dynamic bonding, which you can read about in the documentation[1].
Currently this does not support dynamic removal of bonds, so it is not possible
to reach
a dynamic equilibrium, but this has been used in the past for studies of
aggregation and
polymerization, so it is suitable for at least some applications.
If you have further questions, you are welcome to ask, but please direct your
messages
to the Espresso mailing list[2], so that others can benefit from the dialog too.
Hope that helps,
Florian
[1]:
http://espressomd.org/html/doc/advanced_methods.html#creating-bonds-when-particles-collide
[2]: http://espressomd.org/wordpress/community-and-support/mailing-lists/
"Justine Giroux" justine.giroux.2@ulaval.ca – 29. Mai 2020 00:17
> Hello Dr. Weik,
> I am a research student looking to simulate polymerization, nanocomposites,
> and their aggregation. I have been looking at Espresso and I was wondering if
> it is possible to do this type of simulation. If so, where could I find more
> information regarding this specific type of simulation?
> Thank you so much for your time.
> Cheers,
> Justine Giroux
>
>
[Prev in Thread] |
Current Thread |
[Next in Thread] |
- Re: Polymer modeling,
Florian Weik <=