Dear all,
I am trying to perform a simulation in LAMMPS in which a collection of
gold atoms is surrounded by water molecules, in which I aim to obtain
the temperature and velocity field. An initial coordinate file has
been created for the hybrid system. I have read the LAMMPS manual and
from this, created an input script. I have specified that EAM will be
used for the gold atom and TIP4P for the water atom. The interaction
between metal and water is LJ-like potential(hope I can get some
parameters for this). Only thermal property is investigated and I do
not think that the all-atom style data is needed for my case.
What atom style should I use for the water/metal hybrid system? I have
tried style angle, bond, even molecular, all were reporting errors.
I have specified bonds and angles in the data file ¡is this right?
Should I also add charges into data file?
The input script is shown below for a hybrid metal/water system:
clear
dimension 3
units metal
boundary p p p
neighbor 0.3 bin
neigh_modify delay 5
atom_style bond
read_data data.nanofluid
pair_style hybrid lj/cut/coul/long/tip4p 2 1 1 1 1.0 1.0 12.0 eam lj/cut 8.0
pair_coeff 1*2 2*1 100.0 3.5 9.0
pair_coeff 3 3 Au_u3.eam
pair_coeff 1*2 3 lj/cut 0.8 1.3
#bond_style harmonic
#angle_style charmm
#bond_coeff 1 450.000000 1.000000
#angle_coeff 1 55.000000 109.470000 0.000000 0.000000
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
Error comes up like this,'pair coefficient not valid for atom style'
Any response will be greatly appreciated.
Kind regards,
Folayo Osekita
MEng Student, Queen Mary, University of London