Calculate average unit cell (box), primarily for unwrapping NPT trajectories.
avgbox [name ] [out ] [name ] Average unit cell data set name. [out <file>] File to write average unit cell data to.
[avg] Hold average unit cell as 3x3 matrix data.
Calculate the average unit cell vectors for incoming frames and store them in a 3×3 matrix data set, The average unit cell is particularly useful when unwrapping trajectories from NPT simulations where the box size uctuates (see the unwrap command).
If writing to a .dat le, the output will look something like:
#Frame 1 42.433046075 0.000000000 0.000000000 -14.144347550 40.006259905 0.0000000