[gmx-users] Van der Waals: switch attractive term off

Alessandro Mattozzi Alessandro at polymer.kth.se
Fri Jun 30 14:08:31 CEST 2006

I want to switch off LJ attractive to have my chains slip to each other and therefore increase the intanglements content.

Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden

-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Berk Hess
Sent: Fri 6/30/2006 1:53 PM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] Van der Waals: switch attractive term off

>From: "Alessandro Mattozzi" <Alessandro at polymer.kth.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: <gmx-users at gromacs.org>
>Subject: [gmx-users] Van der Waals: switch attractive term off
>Date: Fri, 30 Jun 2006 10:14:28 +0200
>Hi All
>I simulate PE using AUA. I would like to switch the attractive term of the 
>vdW force. How can I do it?

Do you really want to remove the 1/r^6 term?
Or do you want to make the force zero after the LJ minimum?
In the second case you will have to use user defined tables.
The manual explains how to do this.


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