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

- Protein crystallography

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

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Subject: Re: just how bad can phases be and still help
From: Sacha Urzhumtsev Alexander {- dot -} Ourjoumtsev {- at -} STMP {- dot -} UHP-NANCY {- dot -} FR
Date: 2007-09-10

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Date: 2007-09-10

Subject: Re: display a map from a quantum chemical calculation
From: Stuart McNicholas mcnicholas {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-09-10

On 8 Sep 2007, at 17:01, William Scott wrote:

> 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
>

CCP4MG can also read Gaussian cube files. Someday the ability to
calculate a map from basis function definition, wave function data,
density matrix, etc. will appear.

Best Wishes,
Stuart McNicholas

CCP4bb navigation

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

Previous message:
Subject: Re: just how bad can phases be and still help
From: Sacha Urzhumtsev Alexander {- dot -} Ourjoumtsev {- at -} STMP {- dot -} UHP-NANCY {- dot -} FR
Date: 2007-09-10

Next message:
Subject: New versions of buccaneer and sequins...
From: Kevin Cowtan cowtan {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-09-10