next up previous contents
Next: File formats Up: wham-2d Previous: wham-2d   Contents

Command line arguments

wham-2d Px[=0|pi|val] hist_min_x hist_max_x num_bins_x  \
        Py[=0|pi|val] hist_min_y hist_max_y num_bins_y  \
        tol temperature numpad metadatafile freefile [num_MC_trials random_seed]

The command line arguments largely have the same meaning as they do for the one dimensional wham program.

The periodicity arguments are not optional.

``Px'' by itself indicates that the first dimension of the reaction coordinate has a period of 360. ``Px=0'' turns off periodicity. ``Px=pi'' specifies a period of 2*pi, and ``Px=val'' allows you to choose an arbitrary value for the period.

hist_min_x, hist_max_x, and num_bins_x behave exactly like hist_min, hist_max, and num_bins do in the 1 dimensional program.

Py, hist_min_y, etc., behave the same as Px, hist_min_x, etc., except they control the second coordinate of the PMF.

The remaining parameters have the same meaning as in the 1 dimensional wham program.



Alan Grossfield 2007-11-13