# pair style,lj/cut

hello dear
i’m trying to simulate water and cu.this is my input script and i have doubt about
sentence of lj/cut 3.157 or 7.5 (pair style hybrid…) i have read somewhere that it should be 3.157 and some where 7.5
has anybody ever worked with water(tip3p) and cu to help me.which one is correct
i appreciate any help.
thanks
regard

units real
dimension 3
echo screen
newton off

# log log.si_anneal

boundary p p p

atom_style full
bond_style harmonic #hybrid harmonic
angle_style harmonic #hybrid harmonic
kspace_style pppm 1.0e-5
#pair_modify mix arithmetic

group hydrogen type 1
group water type 1 2
group cu type 3
group oxygen type 2

lattice fcc 3.615 #Cu lattice constant
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu

set group oxygen charge -1.040 #???
set group hydrogen charge .520 #???
set group cu charge 0.000

pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157 # 7.5

pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 #H-H epsilon sigm # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753 #O-H epsilon sigma
pair_coeff 1 3 lj/cut 0.6589 0.2117 #H-Cu epsilon sigma
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157 #O-O epsilon sigma # 0 0
pair_coeff 2 3 lj/cut 1.198 1.587 #O-Cu epsilon sigma
pair_coeff 3 3 eam cu.eam #Cu-Cu

# for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev # sigma=2.34 epsilon=9.4512 kcal/mol

bond_coeff 1 450 0.9572 #O-H
angle_coeff 1 55 104.52 #H-O-H

# ++++++++++++++++setting+++++++++++++++++++++

neighbor 2. bin
neigh_modify delay 0 every 10 check yes
#Unlike “fix rigid”, there is no need to use "neigh_modify

# minimization : avoid atoms overlapping

min_style fire
min_modify dmax 0.01
minimize 1.0e-12 0 100000 1000000

hello dear
i’m trying to simulate water and cu.this is my input script and i have doubt about
sentence of lj/cut 3.157 or 7.5 (pair style hybrid…) i have read somewhere that it should be 3.157 and some where 7.5
has anybody ever worked with water(tip3p) and cu to help me.which one is correct
i appreciate any help.
thanks
regard

units real
dimension 3
echo screen
newton off

# log log.si_anneal

boundary p p p

atom_style full
bond_style harmonic #hybrid harmonic
angle_style harmonic #hybrid harmonic
kspace_style pppm 1.0e-5
#pair_modify mix arithmetic

group hydrogen type 1
group water type 1 2
group cu type 3
group oxygen type 2

lattice fcc 3.615 #Cu lattice constant
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu

set group oxygen charge -1.040 #???
set group hydrogen charge .520 #???
set group cu charge 0.000

pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157 # 7.5

pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 #H-H epsilon sigm # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753 #O-H epsilon sigma
pair_coeff 1 3 lj/cut 0.6589 0.2117 #H-Cu epsilon sigma
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157 #O-O epsilon sigma # 0 0
pair_coeff 2 3 lj/cut 1.198 1.587 #O-Cu epsilon sigma
pair_coeff 3 3 eam cu.eam #Cu-Cu

# for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev # sigma=2.34 epsilon=9.4512 kcal/mol

bond_coeff 1 450 0.9572 #O-H
angle_coeff 1 55 104.52 #H-O-H

# ++++++++++++++++setting+++++++++++++++++++++

neighbor 2. bin
neigh_modify delay 0 every 10 check yes
#Unlike “fix rigid”, there is no need to use "neigh_modify

# minimization : avoid atoms overlapping

min_style fire
min_modify dmax 0.01
minimize 1.0e-12 0 100000 1000000