Hi,
I am trying to use Lammps for my study. I am new and getting used to it.
Right now, i am trying to minimize the illite surface. i am using clayff forcefield.
I built the structure using Materials Studio and then converted in to lammps data file.
But when i try to minimize a illite surface, the energies are very huge
and the total structure collapses. Herewith, i give the input file i used. Kindly help me in this
regard
#Lammps Input script for water
units real
dimension 3
newton on
processors * * *
boundary p p p
#Defining different potential types
atom_style full
pair_style lj/cut/coul/long 10.0
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style harmonic
read_data mus-1.lammps05
kspace_style ewald 1e-3
dielectric 1.0
#Data reading and neighbouring
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
#fix 1 all nvt temp 300.0 300.0 10.0
dump 1 all xyz 1 dump.test.xyz
dump_modify 1 sort id
#Minimization
min_style cg
minimize 1.0e-6 1.0e-8 500 1000
Thanks in advance
Sincerely
Naresh