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.
that is because you seems to be using pair style hybrid or hybrid/overlay. for those cases, there is no support for parameters written by write_coeff (or write_data or write_restart).
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?
using a hybrid or hybrid/overlay pair style introduces limitations as to which cases mixing can be applied. if you want to play it safe, make all coefficients explicit, then there is no uncertainty. it is easy enough to do.
axel.