[gmx-users] modified VdW potential

[Cristiano De Michele]

Dear All,
in my topology file I have following lines:

[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ    NN REPULSION (sigma/ 
r)^NN
    1            1               no              1.0     1.0        100
[ atomtypes ]
;name  mass charge ptype   c6   c12
RD      0.5   0.0     A   0.0   0.0
VD      0.0   0.0     V   0.0   0.0
MD      0.0   0.0     V   0.0   1.0

my expectation was that this way atoms of type MD interact through a  
potential
like (1/r)^100 but it seems that I keep having an interaction of type  
(1/r)^12,
what is wrong with that?

thank your very much,
Cristiano


––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––
Cristiano De Michele, Ph.D.
Department of Physics                             Tel.  :  +390649913524
University of Rome  "La Sapienza"        Fax  :  +39064463158
Piazzale Aldo Moro, 2
I-00185 Roma - Italy
homepage: http://pacci.phys.uniroma1.it/
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"Shoot for the moon. Even if you miss, you'll land among the stars."