john kryst wrote:
Hi all !!
Is there any command equivalent of changing the rotamer to a given
value. I would like to generate different rotamers of Leu chi1 -60, +60,
+180 of two Leu residues nearby and write out the all combinations as a
pdb file. If i can get the command line then i can script it to make all
possibilities.
Hi John,
There wasn't - but I liked the idea, so there is now. Implemented in
revision 1214.
Attached is a script of how you might exercise the functions.
Paul.
(let ((imol (handle-read-draw-molecule-with-recentre "xxx.pdb" 0)))
(let ((chain-id-1 "A")
(resno-1 74)
(chain-id-2 "A")
(resno-2 51))
(let ((n-rots-1 (n-rotamers imol chain-id-1 resno-1 ""))
(n-rots-2 (n-rotamers imol chain-id-2 resno-2 "")))
(if (> n-rots-1 1)
(if (> n-rots-2 1)
(map (lambda (rot-no-1)
(set-residue-to-rotamer-number imol chain-id-1 resno-1 "" rot-no-1)
(map (lambda (rot-no-2)
(set-residue-to-rotamer-number imol chain-id-2 resno-2 "" rot-no-2)
(let ((file-name (string-append "rots-" (number->string rot-no-1)
"-" (number->string rot-no-2)
".pdb")))
(write-pdb-file imol file-name)))
(range n-rots-2)))
(range n-rots-1)))))))
