[lammps-users] Water gold hybrid and use of TIP4P

Dear all,

I posted last week regarding my attempt to simulate a hybrid system of
gold and water. I am very grateful for the responses rendered however,
it still doesn't run with the following input script.

The error is that I have used an invalid pair coefficient for the
hybrid style. I have attempted to define separate pair coefficients
for each pair of atoms in my system.

Please find attached the data file so you can try to run it.

Below is the input script:

# nanofluid


dimension 3

units metal

boundary p p p

neighbor 0.3 bin

neigh_modify delay 5

atom_style full

read_data dataNULLcharge.nanofluid

#Pair_style hybrid definition

pair_style hybrid lj/cut/coul/long/tip4p 2 1 1 1 0.1250 2.5 eam lj/cut 2.5

#Definition of pair coefficients


pair_coeff 1 2 0.0 0.0 #pair coefficients for tip4p between OH (LJ
parameters set to zero)

pair_coeff 1 1 0.0 0.0 #pair coefficients for tip4p between
HH (LJ parameters set to zero)

pair_coeff 2 2 0.16275 3.16435 #pair coefficients for tip4p between OO


#pair_coeff 3 3 Au_u3.eam

#Water and gold together

pair_coeff * * lj/cut
#pair_coeff 1 3 1.0 1.0
#pair_coeff 2 3 1.0 1.0

kspace_style pppm/tip4p

bond_style harmonic

bond_coeff 1 450.000000 1.000000

angle_style harmonic

angle_coeff 1 55.000000 104.52

group hydrogen type 1

group oxygen type 2

group gold type 3

group all union hydrogen oxygen gold

fix 1 all nve

fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0

fix 3 all enforce2d

thermo 50

run 1000

kind regards,

Folayo Osekita
MEng Student, Queen Mary, University of London

dataNULLcharge.nanofluid (629 KB)

Read the doc page for pair_style hybrid. All your pair_coeff
commands need to have an extra arg to say which pair style
they are for.