dipole

Bin dipoles of solvent molecules in 3D grid. Not well tested, may be obsolete.

dipole <filename> {data <dsname> | <nx> <dx> <ny> <dy> <nz> <dz> [gridcenter <cx> <cy> <cz>]} [box|origin|center <mask>] [negative] [name <gridname>] <mask1> {origin | box} [max <max_percent>]

NOTE: This command is not well-tested and may be obsolete.

Same as grid command except that dipoles of the solvent molecules are binned. The output file format is for Chris Bayly’s discern delegate program that comes with Midas/Plus. Consult the code in Action_Dipole.cpp for more information.