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.
Thank you so much, Axel. Does that mean if I revise my input file with four sites: 2 H (positively charged), 1 O (not charged) and 1 massless site (negatively charged)
then I can use the hybrid/overlay with the above two pair_styles (of course, with the ‘fix rigid’) to achieve my goal?
axel.
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.
Thank you so much, Axel. Does that mean if I revise my input file with four
sites: 2 H (positively charged), 1 O (not charged) and 1 massless site
(negatively charged)
then I can use the hybrid/overlay with the above two pair_styles (of course,
with the 'fix rigid') to achieve my goal?
yes, but you would combine lj/cut and coul/wolf
axel.