want to use tip4p/ice model with wolf truncation

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1

Dear all,

I am trying to calculate an ice water potential using the tip4p/ice model. And I want to compute the Coulombic interactions via the Wolf summation method. I found relevant pair style as shown below:

pair_style lj/cut/tip4p/cut
pair style coul/wolf

My questions is can I use the pair_style hybrid/overlay to combine the above two pair_styles?

Thank you all very much. I am new to lammps, please bear with my stupid questions.

Best,
Qianping

2

Dear all,

I am trying to calculate an ice water potential using the tip4p/ice model.
And I want to compute the Coulombic interactions via the Wolf summation
method. I found relevant pair style as shown below:

pair_style lj/cut/tip4p/cut
pair style coul/wolf

My questions is can I use the pair_style hybrid/overlay to combine the above
two pair_styles?

no. you have to write a custom pair style for that.
or you have to define the tip4p model differently with four explicit
sites and using fix rigid/* to integrate its equations of motion.

axel.