We have used it in this way...
coot --pdb input.pdb ---auto input.mtz --script script.com
and then, in file "script.com", you write the corresponding instructions...
(set-go-to-atom-molecule 0)
(set-go-to-atom-chain-residue-atom-name "B" 42 " CA ")
Martin
Dear all,
I am trying to write a long script that, among others, runs COOT, and for
this purpose we use something like:
coot --pdb refmac-out.pdb--auto refmac-out.mtz
However, I do not know how to include in the script an instruction or
keyword to centre at a particular residue numbe
Mac version runs OK!
Martin
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Dr. Martin Martinez-Ripoll
Research Professor
xmar...@iqfr.csic.es
Department of Crystallography & Structural Biology
www.xtal.iqfr.csic.es
www.xtal.iqfr.csic.es/Cristalografia/
Telf.: +34 917459550
Consejo Superior de Investig
Just to add some more information on the issue ... Take also a look at the
following article:
"Does NMR mean "not for molecular replacement"? Using NMR-based search models
to solve protein crystal structures"
Chen YW, Dodson EJ, Kleywegt GJ.
Structure (2000) 8, 213-220
Martin
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