Thanks! How should I do it? Is force.c used by grompp or mdrun? I want to know if I can run on shared resources (by just preprocessing with the edited version) or I do have to run it locally. Regards A newbie
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 Pradip Kumar Biswas
Sent: Fri 6/30/2006 8:27 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Van der Waals: switch attractive term off
It seems that you can modify the following line in the function *mk_nbfp() in
force.c and achieve what you want.
C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117 of force.c in
version 3.3)
and change it to
C6(nbfp,atnr,i,j) = 0;
This will set the attractive interaction between atom i & j to 0.
pb.
On Jun 30, 2006, at 4:14 AM, Alessandro Mattozzi wrote:
Hi All
I simulate PE using AUA. I would like to switch the attractive term of
the vdW force. How can I do it?
Regards
Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden
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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
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