Dear all lammps users,
I am new in this area, I have a doubt , that is can we dump the atomic distance ® for each timestep? If it can, then where it can be dump either in dump file or log file?
I want to the potential energy versus atomic distance plot
Thank you.
You can dump the coords of each atom every timestep
and calculate the delta displacement yourself. You can
use compute displace/atom to dump the cummulative
displacement of each atom from some initial time point.
Steve
Dear all lammps users,
I am new in this area, I have a doubt , that is can we dump the atomic
distance (r) for each timestep? If it can, then where it can be dump either
in dump file or log file?I want to the potential energy versus atomic distance plot
i don't understand the question. you need to explain some more what it
is exactly what your are after and why.
normally, this kind of information is an *input* to a simulation. for
pairwise interactions, you can output the data in explicit tables
using the pair_write command. of course this doesn't work for manybody
potentials, because those potentials are not pairwise additive, so it
is not really possible to decompose its interactions this way or
you'll be missing significant contributions. in any case, for
potentials that behave like dilute gases, you can approximate those
pairwise additive contributions through using the logarithm of the
pairwise g(r) functions. for details on that, please refer to your
statistical mechanics text book and ask your adviser or designated
instructor.
axel.