2023-09-27 FF Fitting Meeting

Gradient weighting for NEB potential surfaces

https://docs.google.com/presentation/d/1UQ5j2IfrLjc02WDjg4KuErENjLKFgnxbPg19dz83CVc/edit?usp=sharing

Trevor

• AM: Is ultimate goal to replace TD with NEB?

  • TG: no, just need a better way of getting an ordered trajectory, not trying to replace TD

• CC: when comparing to standard way in pink, is it just energies or also forces?

  • TG: both energies and forces, new is internal coordinate target with different way of getting gradient

• BS: can you use this approach to co-optimize non-bonding parameters too?

  • TG: have been trying, if you don’t fit NB first, optimization explodes. But would like to be able to do them together

  • BS: has been looking at dimers, wonder if this could work