Re: [gmx-users] monoclinic super cell

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

[gmx-users] monoclinic super cell

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

[gmx-users] monoclinic super cell

Hi, 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

[gmx-users] monoclinic super cell

Hi, 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

[gmx-users] monoclinic super cell

Hi, 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

[gmx-users] monoclinic super cell

Hi, 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

[gmx-users] monoclinic super cell

Hi, 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