Dear Steve, Axel, and other developers
I aim to obtain MSD in my MD simulation, BUT, the definition of that term is quite vague!
How does LAMMPS calculate MSD and deal with ensemble average? I’ve already read the manual but it’s still blurred.
Any hint is welcome.
Sincerely
Dear Steve, Axel, and other developers
I aim to obtain MSD in my MD simulation, BUT, the definition of that term is
quite vague!How does LAMMPS calculate MSD and deal with ensemble average? I've already
read the manual but it's still blurred.
if you want some helpful response, you have to ask more specific questions.
usually, when people are confused about the descriptions in the
manual, they lack understanding in the fundamentals.
please keep in mind, that the LAMMPS manual's purpose is to describe
how to use LAMMPS, but *NOT* teach you statistical mechanics or
molecular dynamics fundamentals.
so if you are struggling to understand the LAMMPS manual, you should
revert to your text books to get a better understanding of the
principles. then the LAMMPS manual should start to make more sense.
similarly, you should follow the given examples and reproduce results
for simple systems with known results and thus make certain, that you
use the required command properly.
think of the driver's manual of a car. it shows how all the features
work, but it won't teach you to drive.
axel.