What? You actually want to compare theory and experiment? Blasphemy!
PyMOL can supposedly read simple Gaussian cube files (.CUBE) where the
axes are XYZ-aligned -- and from what I understand, QM programs can
output those kinds of CUBE files.
Cheers,
Warren
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[log in to unmask]] On
> Behalf Of William Scott
> Sent: Saturday, September 08, 2007 9:03 AM
> To: [log in to unmask]
> Subject: [ccp4bb] display a map from a quantum chemical calculation
>
> Hi folks:
>
> Is there a simple way (or a standard format) that would
> enable me to display electron density calculated from a QM
> program and to compare it with experimental density?
>
> Thanks.
>
> Bill
>
>
> William G. Scott
>
> contact info: http://chemistry.ucsc.edu/~wgscott
>
>
>
>
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