Hello,
I wondered, if
# Dipole particles in a 3d box
units lj
atom_style dipole
dimension 3
lattice sc 0.095
region box block -15 15 -15 15 -15 15
create_box 1 box
create_atoms 1 box
mass 1 1.0
shape 1 1 1 1
dipole 1 1
set group all dipole/random 98934
velocity all create 0.1 87287 mom yes
pair_style dipole/cut 2.5
pair_coeff * * 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0
fix 1 all nvt/sphere temp 0.1 0.1 100
timestep 0.005
compute erot all erotate/sphere
thermo_style custom step temp epair c_erot etotal press
thermo 20
dump 1 all custom 1000 dump_T01.dipole id type x y z mux muy muz
run 500000
would treat the dipoles in the correct way, I mean nvt/sphere takes
rotational degrees of freedom into account, does it work for those point
dipoles? In the case of the nve ensembe also "update dipole" must be
included in the "fix" command, which does not work for nvt.
And do the commands:
velocity all create 0.1 87287 mom yes
# should the velocity temperature equal the desired one
fix 1 all nvt/sphere temp 0.1 0.1 100
#Nose/Hoover thermostat, should both temperature be equal (Tstart,Tend)
set the temperature to 0.1 in lj untis, or do I have to change s.th. else?
Best
Gerald Rosenthal