[gmx-users] How to obtain unit cell structure from CIF file??

Kiwoong Kim ilmarejoe at gmail.com
Thu Feb 2 11:08:08 CET 2012

Dear gromacs user

Sorry, my previous question is absolutely wrong. I have simulated MD with
wrong zeolite structure so far.

My question is now turned to find out the correct structure again...

I obtained crystallographic data containing unit cell parameters and space
group, several atom coordinate (6 O, 4 Si) from the web.
Then, how to construct the unit cell structure using that information ??

I have to make 24Si, 48O system according to the information described in
CIF file.

Is it possible by gromacs ?

Or other program is preferred?

please help
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