Dear friends,
I have a question for pair_coeff command. Will my manual pair_coeff setting overwrite the mix rule by pair_modify mix arithmetic command? I try to output the message by write_coeff command, but it only has bond and angle information.
For example, my manual setting is shown as
pair_modiy mix arithmetic # for overall setting
pair_coeff 3 3 lj/cut/coul/long 2.4260e-3 2.7570 #C-C
pair_coeff 4 4 lj/cut/coul/long 6.9435e-3 3.0330 #O-O
pair_coeff 3 4 lj/cut/coul/long 4.1043e-3 2.8917 #C-O
By the pair_modiy mix arithmetic command, the sigma for C-O is 2.895. But I want it to be 2.8917 as my manual setting. So, will it be overwritten to 2.8917 instead of 2.895?
Thanks.