melting point

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1

Dear Axel and all users

i search about nanoparticle melting point around 10 days in mailing
list but I could not find any useful answer

this is my script

units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array

read_data 256b.data

pair_style hybrid/overlay lj/cut 14.0 eam
pair_coeff 2 2 eam Au_u3.eam

pair_coeff 1 1 lj/cut 0 0

pair_coeff 1 2 lj/cut 0.048427138 3.187

neighbor 0.3 bin
neigh_modify every 5 delay 0 check no

group CA type 1

group AU type 2

velocity CA set 0.0 0.0 0.0

# ---------- Define Settings ---------------------

compute eng all pe/atom
compute eatoms all reduce sum c_eng

compute myRDF AU rdf 100
fix 1 AU ave/time 100 10 1000 c_myRDF[*] file tmp.rdf mode vector

# ---------- Run Minimization ---------------------

reset_timestep 0
fix 2 all box/relax iso 0.0 vmax 0.001
thermo 20000

minimize 0 0 1000 1000000
min_style cg

#-----------------dynamic run in new temperature

dump nvt all xyz 1000 ionized-nvt.xyz

velocity all create 200 39849 mom yes rot yes dist gaussian

compute AU AU temp
fix 3 all ave/time 100 10 20000 c_AU file temp.txt mode scalar

thermo_style multi

timestep 0.0001

fix 4 AU nvt temp 200.00 200.00 0.001

run 100000
unfix 4

fix 5 AU nvt temp 200.00 1600.00 0.01

run 500000
unfix 5

fix 6 AU nvt temp 1600.00 1600.00 0.1

run 100000
unfix 6

fix 7 AU nvt temp 1600 200.00 0.01

run 500000
unfix 7

undump nvt

but when simulation done and draw potential v.s temperature curve i
see not any jump energy that show nanoparticle melt

what must i do?

2

Dear Axel and all users

i search about nanoparticle melting point around 10 days in mailing
list but I could not find any useful answer

that is not correct. you did get three answers and each of them gave
you good and correct advice.

[...]

but when simulation done and draw potential v.s temperature curve i
see not any jump energy that show nanoparticle melt

what must i do?

follow the advice being given. you have received more answers and
independently than most people receive on this list. all of those
responses pointed out, that you should use a different approach. if
you want advice beyond what you have been given, you should *AT THE
VERY LEAST* show the people that have responded before the respect and
explain (convincingly) why you cannot follow the advice being given.
simply saying, that what people told you is not useful, is very
impolite if not offensive.

axel.