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:[EMAIL PROTECTED] On > Behalf Of William Scott > Sent: Saturday, September 08, 2007 9:03 AM > To: [email protected] > 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 > > > >
