algorithm options for TS finding

QChASM / SEQCROW

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

GNU General Public License v3.0

21 stars 6 forks source link

algorithm options for TS finding #13

Closed joegair closed 10 months ago

joegair commented 11 months ago

It would be great if there was an option to turn on pre-optimization for nudged elastic band calculations via the SEQROW GUI. It would make sense to have a yes/no option under "TS search options > algorithm options".

Basically any structure that I draw in ChimeraX for a NEB-TS job will require pre-optimization, especially when I'm manually manipulating a reactant structure into a product structure (to preserve atom numbering).

ajs99778 commented 11 months ago

Easy enough to do. The next version will have a checkbox that will add PreOpt True/False to Orca's neb block.

ajs99778 commented 10 months ago

toolshed version has been updated and now has this feature

joegair commented 10 months ago

Awesome! Thanks Tony!