# Simulação de rede de diamante

#Inicialização da simulação
clear
units 		metal
dimension	3
boundary	p p p 
neighbor 	2.0 bin 
atom_style	atomic
atom_modify map array

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

read_restart pmma.restart

# ---------- Define Interatomic Potential --------------------- 

mass 		1 99.0
mass		2 197.0

# Potential Simples de Lennard-Jones

pair_style	lj/cut 12.9 
pair_coeff	1 1 0.07 5.16 12.9
#pair_coeff 	1 2 0.046 4.62 11.55 #sixth power rule # between monomer and gold
#pair_coeff 	2 2 0.2294 2.951 7.37 # between gold-gold

timestep	0.001
thermo 		100 
thermo_style 	custom step atoms pe ke etotal lx ly lz vol temp press density

neigh_modify every 1 delay 2 check yes 


#----------------------Equilibrating in nvt for a while --------------------
print		"Equilibrating a 300 K"

fix 		nvt1 all nve 
fix		langv1 all langevin 300 300 0.005 587283 
dump 		before_MC all xyz 1000 before_MC.xyz
run 1000
undump 		before_MC
unfix nvt1
unfix langv1



#---------------------------Teste da estrutura amorfizada passando por MC-------------------------------------
fix mc1 all tfmc 0.05 296.0 159345 com 1 1 1 rot
dump            mc1 all xyz 1000 PMMA_MC.xyz
run 100000
unfix mc1
undump mc1

#----------------------Equilibrando PMMA em nvt for a while --------------------

print		"Equilibrando a 300 K"
fix 		nvt1 all nve 
fix		langv1 all langevin 300 300 0.002 587283 
dump 		after_MC all xyz 10000 after_MC.xyz
run 300000
undump 		after_MC
unfix nvt1
unfix langv1