I want to switch off LJ attractive to have my chains slip to each other and therefore increase the intanglements content.
Suggestion?
Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden
-----Original Message-----
From: [EMAIL PROTECTED] on behalf of Berk Hess
Sent: Fri 6/30/2006 1:53 PM
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] Van der Waals: switch attractive term off
>From: "Alessandro Mattozzi" <[EMAIL PROTECTED]>
>Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
>To: <gmx-users@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.
Berk.
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