Dear lammps users,
I have angular velocities of 5400 water molecules for 1600 time frames. ( 800 ps with a timestep of 0.1 fs data taken for every 5000 timesteps i.e. for every 0.5ps)
I want to find angular displacement coefficient.
can any one suggest the method to get Dr?
-shravani
Dear lammps users,
I have angular velocities of 5400 water molecules for 1600 time frames. ( 800 ps with a timestep of 0.1 fs data taken for every 5000 timesteps i.e. for every 0.5ps)
I want to find angular displacement coefficient.
can any one suggest the method to get Dr?
i am not aware of any functionality in LAMMPS that does this.
axel.
Is there any alternative method in lammps to find angular displacement coefficient just as we get MSD with compute msd command
Is there any alternative method in lammps to find angular displacement coefficient just as we get MSD with compute msd command
this is a superfluous question. i *already* told you, that i am not
aware of any such feature. how can there be an alternative feature, if
the first feature isn't there?
axel.
I suggest you output dump snapshots and compute (post-process) the changing angular orientation of each
water molecule with a script or program you write. Then you can calculate whatever you want with those values.
Steve