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:
boundary p p p
neighbor 0.3 bin
neigh_modify delay 5
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_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
Error comes up like this,'pair coefficient not valid for atom style'
Any response will be greatly appreciated.
MEng Student, Queen Mary, University of London