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

From: Peter Košovan
Subject: Re: [ESPResSo-users] Closely bound monomers interacting via L-J potential
Date: Thu, 19 Jan 2017 17:05:43 +0100

Hi Clemens,

check the user guide for "part auto_exclusions"



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

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,


Dr. Peter Košovan

2nd bMIS Workshop, May 14-19 2017

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
Tel. +420221951290
Fax +420224919752

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