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
clear
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
#Water
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
#Gold
#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)