[DFTB-Plus-User] Geometry optimisation with dihedral constraint

[Bálint Aradi]

Dear Simon,

Currently, DFTB+ does not support dihedral constraints and I don't think
you can realize that with the Constraints keyword in general.

As you have pointed out, PLUMED would be one option, provided it
supports such constraints. Alternatively, you may have a look upon ASE

https://wiki.fysik.dtu.dk/ase/ase/constraints.html

whether any of the offered the constraints would satisfy your needs.

Best regards,

Bálint


On 06.10.20 09:40, Simon Ghysbrecht wrote:
> Hi all,
> 
> Is it at all possible to do a geometry optimisation with a dihedral
> constraint? Or does anyone know of a way to do this based on position
> restraints (i.e. using the Constraints keyword in the Driver
> section).
> 
> Another option I’m considering is doing it with Plumed (which I am
> already using in combination with DFTB+), but it is not entirely
> clear  to me yet how to do that.
> 
> Best,
> 
> Simon Ghysbrecht _______________________________________________ 
> DFTB-Plus-User mailing list DFTB-Plus-User at mailman.zfn.uni-bremen.de 
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> 
-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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