Re: [ESPResSo-users] Closely bound monomers interacting via L-J potential

[Peter Košovan]

Hi Clemens,

check the user guide for "part auto_exclusions"

Greetings,

peter

On Thu, Jan 19, 2017 at 3:25 PM, Clemens Jochum <address@hidden> wrote:

Hi,

I have a system consisting of polymers, where all monomers interact via a Lennard-Jones potential.

In my case the offset r_off of the L-J interaction is about 4 times as large as the harmonic binding length of the monomers inside the polymer. Thus, the L-J interactions of each monomer with the next few binding partners inside each polymer should be neglected.

Is there an elegant way in Espresso to implement this?

Right now, my approach is to assign many individual ids to the monomers and then introduce corresponding L-J interactions. Depending on the total polymer number, this leads to the definition of a large number of L-J interactions. This seems like it could slow down the simulation.

Kind regards,

Clemens

--

Dr. Peter Košovan

2nd bMIS Workshop, May 14-19 2017 www.bmis.cz

Department of Physical and Macromolecular Chemistry

Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie

Přírodovědecká fakulta Univerzity Karlovy v Praze

www.natur.cuni.cz/chemistry/fyzchem/
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