Hello!
First of all, thank you for your attention to my question！
My kspace uses “kspace_style pppm/tip4p”.
The “pair_style” is “lj/cut/tip4p/long”.
The “pair_modify mix arithmetic” is used to describe the interaction of water-clay minerals.
Can I use it like this? Are there any precautions?
thanks.
Hello!
First of all, thank you for your attention to my question！
My kspace uses “kspace_style pppm/tip4p”.
The “pair_style” is “lj/cut/tip4p/long”.
The “pair_modify mix arithmetic” is used to describe the interaction of water-clay minerals.
Can I use it like this? Are there any precautions?
i am not answering any questions from you until you have answered *my* question.
axel.
you are right.
Thank you very much for your concern about my issue.
I used this to set kspace(pppm/tip4p) and pair style(lj/cut/tip4p/long) without calculation errors.
The “pair style ljcut/tip4p/long” specifies the atomic type and bond angle type of the water molecule,so I am not sure whether it is correct…
Could you please give me some advice?
Another question is,can I really replace the triclinic system with orthogonal cell? How big does a supercell need to be replaced?