Dear lammp’s users,
How did the mean square displacement is calculated by the fix msd command? Cause i tried to calculate it by the Green Kubo’s relationship and didn’t get the same results. Which is the relationship given by the fix msd command? Thanks very much in advance for your time. Jim
I'd just look at fix_msd.cpp - it's pretty
straightforward. Each atom has a displacement
from its original (time 0) position. MSD is
the mean of the square of those displacements.
Steve
2008/4/24 ΔΗΜΗΤΡΙΟΣ ΛΑΔΑΣ <[email protected]...>: