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 Ų) in the \(x\) direction

• column 3: MSD (in units of Ų) in the \(y\) direction

• column 4: MSD (in units of Ų) in the \(z\) direction

• column 5: SDC (in units of Ų/ps) in the \(x\) direction

• column 6: SDC (in units of Ų/ps) in the \(y\) direction

• column 7: SDC (in units of Ų/ps) in the \(z\) direction

Only the group selected via the arguments of the compute_msd_keyword is included in this output.