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

Alessandro Mattozzi Alessandro at polymer.kth.se
Mon Jul 3 11:56:28 CEST 2006


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: Mon 7/3/2006 11:36 AM
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] Compiling;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: "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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