[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?
> Alessandro Mattozzi
> M.Phil., Ph.D. student
> Dept. of Fibre and Polymer Technology
> Royal Institute of Technology
> Stockholm, Sweden
> gmx-users mailing list gmx-users at gromacs.org
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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
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