For a start, the 'P 1 21 1' on the CRYST1 line is a different spacegroup from 'P 21/b'. The former implies Z=2.
In principle, it should be straightforward to generate it yourself by applying the 4 symmetry operators to your starting coordinates. You then need to know whether 'P 21/b' is 'P 1 1 21/b' or 'P 21/b 1 1' Cheers Martyn On Tue, 2009-02-03 at 21:35 -0800, farzaneh fatahi wrote: > Hi, > I am simulating monoclinic hydroxyapatite CA10 (PO4)6 (OH)2. > I have found a PDB of CA5 (PO4)3 (OH) in internet , whitch consits of 22 > atoms. > the monoclinic structure of HAP has however 88 atoms and space group (P 21/b) > it means to generate the super cell of HAP i have to feed editconf with the > appropriate CRYST1 record in PDB file. > > CRYST1 9.42 18.86 6.88 90.00 120.00 90.00 P 1 21 1 4 > > according to CRYST1 record: because of Z value and space group i should get > a .gro > file of the whol 88 atoms but editconf gives me only a .gro file with 22 atom. > am i on the right way to generate the super cell with 88 atoms. > I appreciate your help! > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- *********************************************************************** * * * Dr. Martyn Winn * * * * STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. * * Tel: +44 1925 603455 E-mail: martyn.w...@stfc.ac.uk * * Fax: +44 1925 603825 Skype name: martyn.winn * * URL: http://www.ccp4.ac.uk/martyn/ * *********************************************************************** _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
