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 < gshe...@shelx.uni-ac.gwdg.de> 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 > >
