Re: [ccp4bb]: Morphing with LSQMAN

[Gerard DVD Kleywegt <gerard@xray.bmc.uu.se>]

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> Does anyone know if it is possible to switch off the superimposition routine
> in the "INTERNAL" morph option in LSQMAN? Otherwise, is there an easy way to
> rotate the intermediate PDB files produced by LSQMAN to compenase.
> "CARTESIAN" morphing distorts the bound ligand, so I can't follow that
> option.

do you mean in the lsqman macro that the morph command generates ?
you could just ignore it and not execute it. but with internal
coords, the position and orientation of your intermediate models
is not well-defined - that's why the superpositioning is done
(well, recommended) in the first place

--dvd

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                        Gerard J.  Kleywegt
    [Research Fellow of the Royal  Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology  University of Uppsala
                Biomedical Centre  Box 596
                SE-751 24 Uppsala  SWEDEN

    http://xray.bmc.uu.se/gerard/  mailto:gerard@xray.bmc.uu.se
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