Dear users,
i want to simulate liquid crystal with GB potential in NVT ensemble. how to set parameter in “fix nvt/asphere” command to have a phase transition from isotropic to nematic phase ans smectic ? my input file :
thanks j
units lj
atom_style ellipsoid
lattice sc 0.01
region box block 0 8 0 8 0 16
create_box 1 box
create_atoms 1 box
set type 1 mass 1.0
set type 1 shape 1 1 3
set group all quat/random 18238
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
velocity all create 2.0 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
neighbor 0.8 bin
thermo 100
compute q all property/atom quatw quati quatj quatk
dump 1 all custom 10000 dump.ellipse.gayberne &
id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
timestep 0.002
thermo_style custom step temp etotal vol epair press pe
fix 1 all nvt/asphere temp 2.0 0.1 0.5
compute_modify 1_temp extra ${dof}
run 100000
unfix 1
fix 2 all nvt/asphere temp 0.1 0.1 0.05
compute_modify 2_temp extra ${dof}
run 100000