[gmx-users] monoclinic super cell

farzaneh fatahi farzanehfatahi at yahoo.com
Wed Feb 4 06:35:08 CET 2009

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!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090203/a7604a15/attachment.html>

More information about the gromacs.org_gmx-users mailing list