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<TITLE>RE: [gmx-users] Van der Waals: switch attractive term off</TITLE>
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<P><FONT SIZE=2>I want to switch off LJ attractive to have my chains slip to each other and therefore increase the intanglements content.<BR>
Suggestion?<BR>
<BR>
Alessandro Mattozzi<BR>
M.Phil., Ph.D. student<BR>
Dept. of Fibre and Polymer Technology<BR>
Royal Institute of Technology<BR>
Stockholm, Sweden<BR>
<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: gmx-users-bounces@gromacs.org on behalf of Berk Hess<BR>
Sent: Fri 6/30/2006 1:53 PM<BR>
To: gmx-users@gromacs.org<BR>
Subject: RE: [gmx-users] Van der Waals: switch attractive term off<BR>
<BR>
<BR>
<BR>
<BR>
>From: "Alessandro Mattozzi" <Alessandro@polymer.kth.se><BR>
>Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org><BR>
>To: <gmx-users@gromacs.org><BR>
>Subject: [gmx-users] Van der Waals: switch attractive term off<BR>
>Date: Fri, 30 Jun 2006 10:14:28 +0200<BR>
><BR>
>Hi All<BR>
>I simulate PE using AUA. I would like to switch the attractive term of the<BR>
>vdW force. How can I do it?<BR>
<BR>
Do you really want to remove the 1/r^6 term?<BR>
Or do you want to make the force zero after the LJ minimum?<BR>
In the second case you will have to use user defined tables.<BR>
The manual explains how to do this.<BR>
<BR>
Berk.<BR>
<BR>
<BR>
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