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If you insist on using command files rather than our wonderful
automated scripts - no problem. See the chapter on ARP/wARP keywords for a
detailed description. If you have a working command file from a previous
release just change the ARP part to look like this:
arp_warp << eof
MODE UPDATE ALLATOMS/WATERS
FILES CCP4 XYZIN input_coordinates MAPREMOVE 3Fo-2Fc_map_file
MAPFIND Fo-Fc_map_file_name XYZOUT output_coordinates
CELL cell parameters
REFINE waters/allatoms
SYMM spacegroup
RESOLUTION resmin resmax
FIND ATOMS number CHAIN string CUTSIGMA number/AUTO
REMOVE ATOMS number CUTSIGMA number [MERGE number] [KEEPZEROOCC MAINCHAIN/ALLATOMS]
END
eof
Note the new 'FILES' keyword.
command line !!!
It might be more justified to use side_trace with command line input.
It can be really used as a standalone program, not in connection with
autobuilding or anything, just for a quick rebuild for all side chains or real
space refinement, or for mutating a molecular replacement solution, or anything
that you fancy at all. Here is an example script. Use your imagination
to figure out what is what ... more in the next version.
side_trace mapin1 files/map_2mfoDfc_warpNtrace.map xyzin files/warpNtrace.brk xyzout Side_dock.brk /
seqin psp.pir << eof
MODE DOCK
RESI 1 999
RSFIT ALL
RESHUFLE YES
RSCYC 4
SYMM 5
CONFI 12 10
END
eof
Next: ARP/wARP Keywords
Up: Using ARP/wARP
Previous: Supplementary Use of ARP/wARP
Richard J. Morris
1999-12-22