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.