With MOLEMAN and O.
Are you tired of fiddling with waters using RSR_rigid ? I was. Would you rather go out for a beer than waste hours with Move_atom to get your waters where the density tells you they should go ? I would (if they had decent beer in this country . Therefore, MOLEMAN now contains a new option FIT_water_macro. It will scan your molecule for waters and generate one big O macro which will: - set up the molecule, map file and parameters for RSR - for each water: calculate RS-fit and run RSR_rigid - calculate the new RS-fit values after the adjustments Simply execute this macro from within O, answer a few simple questions, go out for a beer, and when you return save your database and Sam_at_out your fitted waters.
"MOLEMAN: refreshes the crystallographers that other programs can't reach."
950417: If you don't use the display while you execute the macro, you'll only have time for two sips of beer !