[gmx-users] Compiling;Van der Waals: switch attractive term off
gmx3 at hotmail.com
Mon Jul 3 11:36:12 CEST 2006
>From: "Alessandro Mattozzi" <Alessandro at polymer.kth.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] Compiling;Van der Waals: switch attractive term
>Date: Mon, 3 Jul 2006 11:15:48 +0200
>My idea is to do as suggested by van der Vegt in 1996JChPh.105.8849V. The
>attractive part of the LJ is turn off to avoid monomers from sticking
Van der Vegt is my supervisor.
I just called him to ask what he did.
Setting all C6 parameters to zero would accomplish what you want.
So you can set them to zero in the force field/topology file
or edit the code. As I said, I guess the first thing would be easier.
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