There is a problem I really can’t solve, I hope to get your help.
This is the parameter of my potential function, 1.2.3 are the three types of atoms, number 2 is the SW potential for the water molecule, and number 1.3 is the C atom. However, due to the different functions, I set two types, the LJ potential function between them and the water molecule, and there is no potential function between 1 and 1 and 3 and 3.
pair_style hybrid lj/cut 10 sw lj/cut 10.1
pair_coeff 1 1 none
pair_coeff 1 2 lj/cut 0.00544 3.258 10
pair_coeff 2 3 lj/cut 0.00544 3.258 10.1
pair_coeff 3 3 none
pair_coeff * * sw mW.sw NULL Si NULL
I got an error,that is "ERROR: Expected integer parameter in input script or data file (…/pair_hybrid.cpp:404)
Last command: pair_coeff 1 2 lj/cut 0.00544 3.258 10"
Dear experts, I have tried to modify, and I think the biggest possibility is that I have two potential functions with the same potential, but unfortunately the modification failed.
I would like to ask for help, how should the correct parameters be set, and why does my script need to be modified to achieve the preset effect I want?please help me ,thanks.