Dear all

We are trying to combine a protein crystallography with computational chemistry for a metalloprotein.

Does anyone know whether it would be possible to convert a ccp4 electron density map to an electron density plot in a format of a 'cube' file as in

http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm

that we could easily convert to a constrain definition for the optimization?

Alternatively, providing a method to make a long list of x,y,z coordinates around the protein structure and themagnitude of the electron density at the given point would be very

valuable.

Please let me know if this is possible. It would help our calculations enormously.

Best regards

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Masaki UNNO, Ph.D.

Frotier Research Center for Applied Atomic Sciences,

Ibaraki University

Ibaraki Quantum Beam Research Center

162-1 Tokai, Shirakata, Naka, Ibaraki 319-1106, Japan

Tel: 029-352-3239, Fax: 029-287-7872

E-mail: [log in to unmask]

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