diff --git a/doc/compute_msd.txt b/doc/compute_msd.txt index c95f5a8b6b..fc8327de5c 100644 --- a/doc/compute_msd.txt +++ b/doc/compute_msd.txt @@ -53,8 +53,23 @@ the center-of-mass of the group of atoms is subtracted out before the displacment of each atom is calculated. If the {average} option is set to {yes} then the reference position of -an atom is a running average of the atom position over all the calls -to the msd calculation since the compute was invoked. +an atom is based on the average position of that atom, +corrected for center-of-mass motion if requested. +The average position +is a running average over all previous calls to the compute, including the +current call. So on the first call +it is current position, on the second call it is the arithmetic average of the +current position and the position on the first call, and so on. +Note that when using this option, the precise value of the mean square +displacement will depend on the number of times the compute is +called. So, for example, changing the frequency of thermo output may +change the computed displacement. Also, the precise values will be +changed if a single simulation is broken up into two parts, using +either multiple run commands or a restart file. It only makes +sense to use this option if the atoms are not diffusing, so that +their average positions relative to the center of mass of the system +are stationary. The most common case is crystalline solids undergoing +thermal motion. IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by using the image flags associated with each atom. See the "dump