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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 

samples in `samples/`. Polymerization I think can be 

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 

to the Espresso mailing list[2], so that others can benefit from the dialog too.

Hope that helps,




"Justine Giroux" – 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

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