how to change the coeficients for LJ-Cut potential function

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1

Hi,

In Lammps how to change the 12-6 LJ potential function into V=4*epsilon*((sigma/r)^12-c*(sigma/r)^6). That means adding an extra coefficient to the function? Thanks!

2

Either edit the source code (i.e. create a new pair style), or tabulate the
potential and use pair_style table.

Steve

3

Or you can use the standard 12-6 LJ potential with eps' = c^2 eps and
sigma' = c^(-1/6) sigma, which is perfectly equivalent (please check
the conversion formulas as I calculated them much too fast).