output parameters.and comute them

.Hello dear

i want to simulate water and nano fluid cu in a fcc lattice…water is base fluid and cu is a region (sphere or box)in the center of lattice (between water)

molecules are in the range of 1000 to 1500 and cu atoms are about 400 to 500

it’s going to be used in cooling system and perhaps (in the future)in medical science
in order to purpose i’m going to calculate/compute desirable parameters …
does anybody sugest me to chosing best parameters?
should i use fix command (which command nvt or npt or nve?)
thanks
regard

units real
echo screen

dimension 3
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-5

Water

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

Cu

lattice fcc " 3. 610"
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu
#mass of cu 63.546
set group oxygen charge -1.040
set group hydrogen charge .520
set group cu charge 0.000

pair interaction

#sigma=3.157 epsilon=0.1521

pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157
pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753
pair_coeff 1 3 lj/cut 3.157 0.1521
pair_coeff 2 2 lj/cut/coul/long 0 0 # 0.1521 3.157
pair_coeff 2 3 lj/cut 3.157 0.1521
pair_coeff 3 3 eam cu.eam

for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev

bond_coeff 1 33.5315 3.3572
angle_coeff 1 2.181383 331.52

setting

neighbor 2 .0 bin
fix 1 Water nvt temp 300.0 300.0 0.01

---------- compute ---------------------

compute Tliq water temp
compute Tpar water temp
compute heat/flux
compute temp/profile or compute 1 all temp
compute peatom all pe/atom
compute keatom all ke/atom

---------- Relaxation ---------------------

min_style fire
min_modify dmax 0.01 line forcezero
minimize 1.0e-15 1.0e-15 1000000 10000000

dump 1all xyz 1000final.xyz

---------- output---------------------

thermo_style custom step (temp) c_Tliq c_Tpar etotal enthalpy pe press vol
thermo 100
thermo_modify flush yes

timestep 2.0
velocity water create 300.0 34239 rot yes dist gaussian
run 60000

molecules are in the range of 1000 to 1500 and cu atoms are about 400 to 500

it’s going to be used in cooling system and perhaps (in the future)in medical science
in order to purpose i’m going to calculate/compute desirable parameters …
does anybody sugest me to chosing best parameters?
should i use fix command (which command nvt or npt or nve?)

I think people have repeatedly told you, you cannot learn how

to do MD or setup a good model, by asking Qs to this mail list.

You have to learn that on your own from a book or a class or