bash or any other shell script using http://www.ccp4.ac.uk/html/coordconv.html Probably moleman2 http://xray.bmc.uu.se/usf/moleman_man.html can handle your request too.
Jürgen On Jan 7, 2013, at 12:48 AM, Teri Arman wrote: 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<mailto: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<tel:%2B49-551-39-3021> or -3068 Fax. +49-551-39-22582<tel:%2B49-551-39-22582> ...................... Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Office: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-2926 http://lupo.jhsph.edu
