Sciencemadness Discussion Board
Not logged in [Login ]
Search the forums Search   Frequently Asked Questions FAQ   View member list Member List   Today's Posts Today's Posts   Forum Stats Stats Back to: sciencemadness.org
Sciencemadness Discussion Board » Special Topics » Computational Models and Techniques » Tool/Software for rotating atom coords around torsions? Go To Bottom

Printable Version  
Author: Subject: Tool/Software for rotating atom coords around torsions?
Dagny
Harmless
*



Posts: 2
Registered: 15-5-2014
Location: Colorado, USA
Member Is Offline

Mood: No Mood

[*] posted on 7-10-2014 at 12:09
Tool/Software for rotating atom coords around torsions?

Hey there comp-chemists!
Anyone know of a good free software in which you can specify one torsion angle around which to rotate a specified # of degrees, and save the cartesian coordinate outputs out to at least some 5 decimals?

I hear GaussView can do this (not free), and before, I used the software QMView which could, too, but is no longer supported for more modern Macs...
... otherwise I'll just suck it up and write my own script to do the math, but be thrilled if there's a fast/easy software to just download instead :)

Thanks for any insight!
View user's profile View All Posts By User
Polverone
Now celebrating 21 years of madness
*********



Posts: 3186
Registered: 19-5-2002
Location: The Sunny Pacific Northwest
Member Is Offline

Mood: Waiting for spring

[*] posted on 7-10-2014 at 13:00


Open Babel will do what you want, with the bundled obrotate command:

http://openbabel.org/wiki/Obrotate



PGP Key and corresponding e-mail address
View user's profile Visit user's homepage View All Posts By User

 Sciencemadness Discussion Board » Special Topics » Computational Models and Techniques » Tool/Software for rotating atom coords around torsions?   Go To Top