Re: [ccp4bb] display a map from a quantum chemical calculation

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: just how bad can phases be and still help
From: James Holton JMHolton {- at -} LBL {- dot -} GOV
Date: 2007-09-08

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Subject: Re: just how bad can phases be and still help
From: Victor Lamzin victor {- at -} EMBL-HAMBURG {- dot -} DE
Date: 2007-09-08

Subject: Re: display a map from a quantum chemical calculation
From: Warren DeLano warren {- at -} DELSCI {- dot -} COM
Date: 2007-09-08

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:CCP4BB@JISCMAIL.AC.UK] On
> Behalf Of William Scott
> Sent: Saturday, September 08, 2007 9:03 AM
> To: CCP4BB@JISCMAIL.AC.UK
> 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
>
>
>
>

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: just how bad can phases be and still help
From: James Holton JMHolton {- at -} LBL {- dot -} GOV
Date: 2007-09-08

Next message:
Subject: Re: just how bad can phases be and still help
From: Victor Lamzin victor {- at -} EMBL-HAMBURG {- dot -} DE
Date: 2007-09-08