[gmx-users] monoclinic super cell

farzaneh fatahi farzanehfatahi at yahoo.com
Wed Feb 4 06:18:22 CET 2009

I am simulating monoclinic hydroxyapatite CA10 (PO4)6 (OH)2.
I have found a PDB of CA5 (PO4)3 (OH) , 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 description  

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