msd.out
This file contains the mean-square displacement (MSD) and self diffusion coefficient (SDC). It is generated when invoking the compute_msd keyword.
File format
The data in this file are organized as follows:
column 1: correlation time (in units of ps)
column 2: MSD (in units of Å2) in the \(x\) direction
column 3: MSD (in units of Å2) in the \(y\) direction
column 4: MSD (in units of Å2) in the \(z\) direction
column 5: SDC (in units of Å2/ps) in the \(x\) direction
column 6: SDC (in units of Å2/ps) in the \(y\) direction
column 7: SDC (in units of Å2/ps) in the \(z\) direction
Only the group selected via the arguments of the compute_msd_keyword is included in this output.
In the case of all_groups
having been specified, a set of columns ordered like above will be written for each group in the selected grouping method.
For example, in a system with three groups, a total of 19 columns will be written.
The first column is the time, columns 2-7 are the MSD and SDC for the first group, columns 8-13 for the second group, and columns 14-19 for group 3.