Dear Dirk,
For filling an input map you can try ARP/wARP in an 'old-fashion' way.
The script below should place DUM atoms (1.1 times the requested number)
into the highest density. Prepare your map in the CCP4 format, for
example in P1, extended to cover the asymmetric unit in full (0 1 0 1 0 1).
Please let me know if you need info on additional keywords to have
further controls, e.g. inter-dummy-atom distances or density thresholds.
With best regards,
Victor
#!/bin/csh -f
#
set sym = 'space group number, presumably 1'
set cell = 'cell parameters'
set resol = 'rmin rmax'
set number_of_atoms = 'number of atoms to fill'
#
set mapin = 'input map file name'
set xyzout1 = 'output PDB file name'
#
$warpbin/arp_warp <<EOF
MODE MIRBUILD
FILES CCP4 MAPFIND $mapin XYZOUT1 $xyzout1
SYMM ${sym}
CELL ${cell}
RESOLUTION ${resol}
MIRBUILD ATOMS $number_of_atoms MODELS 1 RESN DUM
END
On 13/10/2010 13:00, Dirk Kostrewa wrote:
> Dear CCP4ers,
>
> is there a program around that allows to fill an input map or mask
> with dummy atoms?
>
> Best regards,
>
> Dirk.
>
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