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

Pradip Kumar Biswas p.biswas at csuohio.edu
Fri Jun 30 20:27:34 CEST 2006

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.


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
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