Hi all:
After make my very first LAMMPS example on single methane built, I want to use the Qeq method to calculate charges on carbon and hydrogen atoms in methane using qeq/reax. Because it is my second run by LAMMPS, so errors are not avoidable. Please be patient to go through my input files, indeed, it is very short. Please give me some advice on how to build Qeq method without Reax force field. Many thanks!
######## in.CH4 #################
units metal
boundary f f f
atom_style full
bond_style harmonic
read_data data.CH4
fix 1 all nvt temp 300.0 300.0 10.0
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
atom_modify sort 1 10
thermo 10
timestep 0.001
run 1000
######### data.CH4 ###############
5 atoms
4 bonds
2 atom types
1 bond types
0 500 xlo xhi
0 500 ylo yhi
0 500 zlo zhi
Masses
1 12.0000
2 1.0080
Atoms
1 1 1 0.1 100 100 100
2 1 2 0.2 100.019804 100.498181 100.961302
3 1 2 0.3 100.969898 100.439106 100.199047
4 1 2 0.4 100.236513 100.719141 100.774359
5 1 2 0.5 100.753123 100.778237 100.012120
Bond Coeffs
1 0.28 1.087
Bonds
1 1 1 2
2 1 1 3
3 1 1 4
4 1 1 5
######### param.qeq ##############
1 5.343 10.126 0.453134265
2 4.5280 13.8904 0.566113555