dihedral/torsion scan

[btatsis]

Hello,

Is it possible to perform a geometry minimization while constraining a dihedral angle? That would be super helpful for a dihedral/torsion scan?

For example: http://forum.psicode.org/t/how-to-setup-a-dihedral-scan/78

Thanks, Bill

[iwatobipen]

Hi Bill, Will it be help for you? https://github.com/Mishima-syk/psikit/blob/master/examples/Torsion_scan/torsional_scan.ipynb

Thanks, Taka

[btatsis]

Hi Taka,

Thanks for forwarding me the nb.

Unfortunately, in the nb there isn't a constrain optimization step (if I am correct). Dihedral angle is set to an incremented value and energy is calculated. I would like to perform a geom. optim. in each dihedral angle value increment (if it is possible).

Best, Bill