[ase-users] constrain dihedral angle during geometry optimization

[Peter Puschnig]

Dear ASE-users,

Is there a possibility to constrain a dihedral angle during a geometry
of a molecule (on a surface)?

Thanks for your help!

Best,
Peter

-- 
DI Dr. Peter Puschnig
Atomistic Modelling and Design of Materials
Department Material Physics
Montanuniversität Leoben
Franz-Josef-Strasse 18, A-8700 Leoben
phone: ++43 (0) 3842 402 4403
fax: ++43 (0) 3842 402 4402
email: peter.puschnig at unileoben.ac.at
http://www.unileoben.ac.at/amadm

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20110927/6c02fd29/attachment.html>