How to use a potential function multiplied by other potential function in lammps

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1

Dear professors,

Thank you for your help. The new potential function is as follows.

V=[C1*exp(-C2*r)+C3*exp(-C4*r)]*[1-f(p)]

where, f(p)=exp(-C5*(p-C6)^2). r is the distance between atoms. C1, C2, C3, C4, C5, C6 are the constant values.

How can I use this potential function in Lammps?

I know that "pair style hybrid" command can make different potential functions add together, but I do not know how to multiply one function by another function.

Best wishes,

Xiaohui

University of Wisconsin-Madison, USA

2

You can either code it by creating a new PairShe class in pair_she.cpp

(see doc/Section_modify.html) or you can tabulate it as a function
of distance and use it via pair_style table.

Steve