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