Fractional Coordiantes to Orthogonal Coordinates and Vice Versa

Hi, I need help, how can I make coordiates of 100 of PDBs of different space groups to fractional coordiantes and vice versa. I do not find CCP4 do it?  A program of fortran or C codes with possible suggestion may be helpful.

Thank you. 

TA

On Sun, Jan 6, 2013 at 2:27 PM, George Sheldrick <[log in to unmask]> wrote:

Chemical crystallographers have always used fractional coordinates, it makes it so
much easier to handle symmetry, special positions etc. But if the PDB hadn't
used orthogonal coordinates, bioinformatics might never have taken off.

George

On 01/06/2013 09:34 AM, Eleanor Dodson wrote:

Some of us resisted using an orthogonal format for coordinates, arguing that the output from a crystal structure should refer to crystal axes. 

And since symmetry was a crystal property it was important that we could "see" it easily.  The PDB format won out,  but I still use coordconv a lot 

to turn back the orthogonalised PDB style to fractional coordinates - to see if this heavy atom solution is the same as that one, given an origin shift, etc etc. 

Eleanor

On 4 Jan 2013, at 20:44, Soisson, Stephen M wrote:

-- 
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582