iOpenShell » Technical questions » symmetrizing software

symmetrizing software

Moderators: kadir, krylov, piotr.

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Author Post
Administrator
Registered: Aug 2007
Posts: 200
Hi folks!
I was wondering if anyone knows some free software that will do any or all of the following:
1) snap a certain almost-symmetric molecular geometry to the highest symmetry point group within certain cutoffs
2) graphically show the symmetry elements
Thanks!
Member
Registered: Feb 2008
Posts: 33
....I would also like to know what out there can perform the above functions, so let me know if you find anything!
Administrator
Registered: Aug 2007
Posts: 200
Well I haven't looked very hard yet, but I'll let you know if I find something. I know a cool program (Material Studio) that does "1" above, but unfortunately it is not free.
Member
Registered: Jan 2008
Posts: 13
Maestro from Schrödinger (The company that makes e.g. Jaguar) is free for academics, but I think it also only does "1)"
Administrator
Registered: Aug 2007
Posts: 200
Cool! I used Maestro many many years ago, will check it again. Thanks!

Page: 1

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