Dear LAMMPs users
I just realise that if I wish to use the default tip4p-ew potential in LAMMPs to simulate some solutes in tip4-ew as a solution, can I use lj/coul/cut/long to account for the vdwl/shourt-range interaction between the O in the water and the solute? Will LAMMPs knows that the point charge -1.040 should be at the M site from 0.125A away from the O site in this lj/cut/coul/long?
I know that within tip4-ew themselves, lj/cut/tip4p/long can do that for the short-range interaction between them, but I am not sure for lj/cut/coul/long will the information being carried on? Or I will have to create an explicite 4-site tip4-ew to simulate?
restart from the only initiation binary
dimension 3
units real
atom_style full
#this is for na ion and water
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
read_data config-na.dat
#read_restart old_config_1.dat
group all type 1 2 3
group water type 1 2
group O type 1
group H type 2
group Na type 3
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes one 4000 #exnaude molecule all
set group O charge -1.040
set group H charge 0.520
set group Na charge -1.000
pair_style hybrid/overlay lj/cut/tip4p/long 1 2 1 1 0.15 10.0 10.0 lj/cut/coul/long 10.0 10.0
#pure tip4p-ew
pair_coeff 1 1 lj/cut/tip4p/long 0.1550 3.1536
pair_coeff 1 2 lj/cut/tip4p/long 0.0000 0.0000
pair_coeff 2 2 lj/cut/tip4p/long 0.0000 0.0000
pair_coeff 1 3 lj/cut/coul/long 0.16557 2.67442 #O-Na
pair_coeff 2 3 lj/cut/coul/long 0.0 0.0 #H-Na
pair_coeff 3 3 lj/cut/coul/long 0.16844 2.18448 #Na-Na image/self
kspace_style pppm/tip4p 1.0e-5
kspace_modify gewald 0.26
pair_modify shift no
pair_modify tail yes
… the rest of the input file
Best Wishes
Lunna