[gmx-users] Van der Waals: switch attractive term off
gmx3 at hotmail.com
Fri Jun 30 13:53:48 CEST 2006
>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
>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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