hello everyone
while i want to follow the coarse-grained modeling of graphene, i knew Ruiz had developed one way to model the CG of graphene, but the modeling is hard to develop. So one Chinese professor developed another way which used the tersoff potential with the Lj potential. (https://www.researchgate.net/publication/312061386_Coarse-grained_molecular_dynamics_model_and_mechanical_properties_of_multi-layer_graphene)
from this paper, it said the bonded interaction is used tersoff potential, and non bonded interactions is used LJ potential. but i cannot minimize the model correctly, so i want to ask some for help?
here is my part script and tersoff potential:
units metal
atom_style full
boundary p p s
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
read restart file
read_data 1.pov
#set pair potentials
pair_style hybrid tersoff lj/cut 12
pair_coeff * * tersoff C.tersoff C
pair_coeff * * lj/cut 0.02292 3.469
mass * 48.042800
minimization
min_style cg
minimize 1.0e-4 1.0e-6 1000 10000
velocity all create 300 13450 dist gaussian
create equlibrium process
fix 1 all nve
fix 2 all momentum 1 linear 1 1 1
# output of thermal dynamics
thermo 1000
thermo_style custom step pe ke etotal press temp vol
dump 1 all atom 1000 dump.tersoff_cg.lammpstrj
log log.tersoff_cg
run
timestep 0.001
run 10000