Dear all,
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:
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 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.