Dear Jacqueline,
To calculate the esds of torsion angles correctly for small (or large)
molecules you need to do a full-matrix refinement. Rumor has it that
there is a refinement program called SHELXL that can do this; the
instruction CONF generates torsion angles and their esds (see also the
sigi example in chapter 3 of the SHELX manual). For the output of
torsion angles and their esds when refining macromolecules with SHELXL
the RTAB instruction produces more convenient tables.
Best wishes, George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
On Sat, 12 Jul 2008, Jacqueline Vitali wrote:
> Dear colleagues,
>
> Does anyone have a copy of the old program DSCAN or MSCAN by S.T. Rao?
>
> It calculates torsion angles in small molecules.
>
> Alternatively, does anyone have a program to calculate torsion angles
> and their ESD's for small molecules?
>
> Thanks.
>
> Jackie Vitali
>
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