[gmx-users] How to obtain unit cell structure from CIF file??
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
Is it possible by gromacs ?
Or other program is preferred?
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