Dear All
I have performed a NVE simulation of 108 SPC water molecule keeping the bond and angle style harmonic.
I have also invoked SHAKE algorithm. I want to calculate the instantaneous dipole moment along the OH
bond. I am not sure with the given specifications, the charges and distances remaining constant how can
I go about calculating it.
Should I use the atom style dipole?
My input file is given below for your kind consideration.
dimension 3
units real
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
atom_style full
pair_style lj/cut/coul/long 11.0
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
newton off
read_data water_nvt.lammps
#read_restart xfile.restart.100000
group cat type 1
group ain type 2
group wtr type 1 2
#variable abc atom xi*qi
neighbor 1.0 bin
neigh_modify delay 0 every 1 one 6000
minimize 1.0e-4 1.0e-6 100 1000
fix 1 wtr shake 0.0001 20 0 t 1 2 a 1 b 1
fix 2 all npt temp 300.0 300.0 100.0 iso 1.00 1.00 1000.0 drag 0.3
fix 2 all nvt temp 300.0 300.0 100.0
compute ab all rdf 200 1 1 1 2 2 2
fix 3 all ave/time 100 1 100 c_ab file rdf.out mode vector
timestep 0.5
thermo 1000
thermo_style custom step pe ke etotal temp press vol
restart 50000 z.restart
dump 1 all custom 10 z.output.dump id type efieldx efieldy efieldz
dump 2 all custom 10 z1.output.dump id type vx vy vz
run 500000