[gmx-users] changing form of nonbonded force fields

Andre Ghizoni aghizoni at hotmail.com
Tue Oct 24 20:15:02 CEST 2006

Dear gromacs users,

I would like to know how and if it is possible to change the form of the 
lennard jones potential in gromacs.  What I want to do is shift the LJ 
function some R radius to the right for one species, i.e. f(r-R).  In effect 
my potential is f(r)=C1/(r-R)^12-C2/(r-R)^6, where r is the true distance 
between particles.  If it is not possible to do that, I would appreciate any 
suggestions on approximating this function with other functions that gromacs 

Thank you,

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