In the simulation of clay mineral-water system in lammps, how to set pair_style when water uses TIP4P model?
I tried this setting, but the runtime shows the following error.
‘ERROR on proc 0: All pair coeffs are not set (…/pair_hybrid.cpp:590)’
The following is the setting of my pair_style:
kspace_style pppm/tip4p 1.0e-6
pair_style hybrid/overlay lj/cut/coul/long 8.5 lj/cut/tip4p/long 12 13 1 1 0.1577 8.5
pair_coeff 1 1 lj/cut/coul/long 0.0000018402 3.3019566252 # st
pair_coeff 2 2 lj/cut/coul/long 0.1554164124 3.1655200879 # ob
pair_coeff 3 3 lj/cut/coul/long 0.1554164124 3.1655200879 # obos
pair_coeff 4 4 lj/cut/coul/long 0.0000013297 4.2713219316 # ao
pair_coeff 5 5 lj/cut/coul/long 0.0000009030 5.2643258688 # mgo
pair_coeff 6 6 lj/cut/coul/long 0.21084 3.1668 # oh
pair_coeff 7 7 lj/cut/coul/long 0.0000000000 0.0000000000 # ho
pair_coeff 8 8 lj/cut/coul/long 0.21084 3.1668 # ohs
pair_coeff 9 9 lj/cut/coul/long 0.1554164124 3.1655200879 # obts
pair_coeff 10 10 lj/cut/coul/long 0.0000018402 3.3019566252 # at
pair_coeff 11 11 lj/cut/coul/long0.1300999871 2.3500126639 # Na
pair_coeff 12 12 lj/cut/tip4p/long 0.21084 3.1668
pair_coeff 13 13 lj/cut/tip4p/long 0 0
pair_modify shift yes mix arithmetic
You don’t define cross interactions between types 1-11 versus 12-13.
LAMMPS can’t mix them for you if you’re using 2 different pair styles.
Overall, there is no need to use a hybrid pair style and particularly not hybrid/overlay, which could result in double counting the coulomb interactions.
Just using pair style lj/cut/tip4p/long for everything should work and mixing will be available, too.
What you mean is that I can only work with lj/cut/tip4p/long.
Pair_style lj/cut/tip4p/long 12 13 1 1 0.1577 8.5 defines type 12/13 as tip4p water,
but 1-11 type is actually lj/cut/coul/long,
only need pair_modify mix arithmetic so that I can achieve the function required?
So how do I implement the mix arithmetic (Lorentz-Berthelot combination) function in two pair_styles?
Please study the documentation!
What Axel means is that if you just just pair lj/cut/tip4p/long then only
the water (types 12,13 that you specify) are treated as TIP4P.
The other species are treated as non-TIP4P. Which is I think
what you want. The doc page for each pair style explains if/how
it does mixing of the LJ params. In this case it is automatic
unless you specify cross-terms yourself.
Yes, that is what I want.
And I hope that 1-11 is lj/cut/coul/long, considering not only Van der Waals interactions, but also long-range Coulomb interactions.
The mixing rule ‘mix arithmetic’ between them is also what I want.