|Posted on Thursday, March 22, 2012 - 7:30 pm: |
I'm trying to run a geometry optimisation but can't figure out how to set it to swivel the dihedral angle so that it will check all the staggered conformations for the lowest energy rather than just the one it starts in
Post Number: 240
|Posted on Thursday, March 22, 2012 - 9:05 pm: |
This is generally impossible, other than simply doing multiple optimizations. The optimizations essentially always go to the nearest local minimum.