Dear All,
I have performed a simulation of 108 water molecules using NPT ensemble,I could get the
forces in dump file, how can I obtain correlation functions using dump file.
Dear All,
I have performed a simulation of 108 water molecules using NPT ensemble,I
could get the forces in dump file, how can I obtain correlation functions using dump
file.
you can write a code/script to do this by yourself.
this is a good exercise to do, very educational
and helpful to understand correlation functions.
have a look into your stat mech textbook.
cheers,
axel.
The reason LAMMPS does not attempt to calculate
these internally is that they typically require lots
of "old" information from previous timesteps be stored.
This is unweildy for per-atom values like a velocity
auto-correlation function.
You can do other kinds of CFs via the fix ave/correlate
command.
Steve