pair_style lj/cut/coul/long/tip4p

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1

Dear professor Axel,

Thank you for timely reply! Can the command "pair_style lj/cut/tip4p/long" be used to calculate normal coulomb and automatically identify normal coulomb and tip4p coulomb? I know tip4p pair style is used to account for the ficticious charge on O atom. In my opinion, "pair_style tip4p" should be used as long as there is coulomb interactions between O atom and other molecules, such as O-Na, and "pair_style coul" should be used when there is no O atom, such as H-Na. Am I right? I am a little confused about when to use "pair_style tip4p" and "pair_style coul", especially when there is coulomb interactions between water and other molecules.

Best wishes,
Xiaohui

2

Dear professor Axel,

Thank you for timely reply! Can the command “pair_style lj/cut/tip4p/long” be used to calculate normal coulomb and automatically identify normal coulomb and tip4p coulomb? I know tip4p pair style is used to account for the ficticious charge on O atom. In my opinion, “pair_style tip4p” should be used as long as there is coulomb interactions between O atom and other molecules, such as O-Na, and “pair_style coul” should be used when there is no O atom, such as H-Na. Am I right?

No.

I am a little confused about when to use “pair_style tip4p” and “pair_style coul”, especially when there is coulomb interactions between water and other molecules.