File: kick_stuf.txt
Last modified: 6-jun-2002
The "KICK_STUFF" menu block is loaded with the "MAIN_CMDS:load_kick_stuff.com" macro.
Kicks sizes from "0.1" to "0.4" A are adjusted with "KICK_0.x" items.
You can specify your own value by clicking the "KICK_??" item. Maximal value for refinement actually is 0.33. With higher kicks you may distort the structure to the level which will prevent the minimizer to converge to reasonable geometry (bond angles may cross the bonds and the minimizer can not get them back due to the 180.0 deg problem).
The "KICK_SEE" sets the seed for the random number generator. After each KICK the seed is increased by 1 automaticaly.
Specified the number of maps you wish to average. By default the number is 1 - so the maps are only calculated. Averaged maps allow use of kicks up to 1.5 or even 3.0 A (resolution and number of cycles dependent).
The macro is MAIN_CMDS:kick_add_maps.cmds.
This macro randomly displaces all atoms, calculates structure factors so that it omits the "active" atoms from phasing and then returns coordinates to the original values and calculates an Fobs - Fcalc map.
The macro is "MAIN_CMDS:kick_omit_map.cmds".
This macro randomly displaces all atoms, calculates structure factors calculates an 2Fobs - Fcalc map and then returns coordinates to the original values
The macro is "MAIN_CMDS:kick_map.cmds".