[ase-users] constrain dihedral angle during geometry optimization

[Reinhard Maurer]

Dear ASE-users. Dear Peter,

I faced the same needs and wrote some new objects
for the constraints module. They in principle enable
any amount of bonds, angles and dihedrals to be fixed.
The code is not yet in a form to be submitted, but who
ever needs it may have it.

Cheers,
Reinhard

-- 
Mag. Reinhard Maurer
PhD Student
Email: reinhard.maurer at ch.tum.de
Tel.: +4989-289-13627
---------------------------------
Lehrstuhl für Theoretische Chemie
Technische Universität München
Lichtenbergstraße 4
D-85747 Garching
GERMANY



On 09/27/11 12:55, Peter Puschnig wrote:
> 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
>
>
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