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[lammps-users] TIP4P interaction with other atoms (buckingham)
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[lammps-users] TIP4P interaction with other atoms (buckingham)

From: "jamal kazazi" <jamalkazazi@...1420...>
Date: Tue, 21 Nov 2017 22:39:51 +0100

Dear all,
I need to define buckingham interaction between the oxygen in TIP4P and an atom type 3. 
I define:
kspace_style pppm/tip4p 1e-5
pair_style hybrid buck/coul/long 8.5 lj/cut/tip4p/long 1 2 1 1 01546 8.5
pair_coeff  1 3  buck/coul/long       2.78e4   0.297         #TIP4P oxygen and type 3
pair_coeff  1 1  lj/cut/tip4p/long    0.18521  3.1589       #TIP4P oxygen - TIP4P oxygen
My question is: does specifying buck/coul/long take care of the shifted charge center for oxygen completely (both short and long range)?
But if that's the case, then using lj/cut/coul/long instead of lj/cut/tip4p/long for 1-1 interaction should make no difference.
From this post:
it seems like it's okey to do this.
Thank you in advance