Hi all,

Recently I’m trying to implement a new pair style in LAMMPS. I want to include this pair style in compute group/group. I searched in the mail lists of LAMMPS and knew that I need to write a routine named single() in my own pair style. I looked the codes of pair_lj_cut.cpp and several other pair styles, the structure for these single routines are the same:

single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double,factor_lj,double &fforce).

But my pair style is a little bit more complicated because the potential is direction dependent, the potential form is E(x,y,z) instead of E®. So to calculate the energy, the structure of single function for my potential should be like follows:

single(int i, int j, int itype, int jtype, **double delx, double dely, double delz**, double factor_coul, double,factor_lj,double &fforce)

My question is, can I write the single function as above or it won’t work since I changed the structure of it?

Does anyone have any idea about this question? Thank you in advance!

Best,

Huang