VS1 Approach I: initial plan

This initial approach started from the scripts and data left by Simon. Unfortunately, re-training vdW properties showed worse performance for Br molecules and pyridine molecules. Some experimentation with splitting out virtual sites showed that splitting the N vdW term into two improved performance. On examining the charges, it was observed that the charge of the pyridine virtual site was >1 in magnitude. Digging into it, the documentation left by Simon was slightly incomplete and resulted in only training to some of the data, so a new re-fit and approach was started in Approach II.

Won't progress

Train virtual sites and BCCs to existing HF/6-31G* data

Re-fit 2.1.0 BCCs to ESP data

@Lily Wang

July 2023

Completed

Re-fit 2.1.0 BCCs and virtual sites to ESP data

@Lily Wang

July 2023

Completed

Benchmark

Improved or equivalent performance on ESPs for test set

@Lily Wang

July 2023

PASSED

Re-fit valence and vdW parameters to condensed phase properties

Re-fit FF terms for no-vsites-candidate

@Lily Wang

Aug 2023

Completed

Re-fit FF terms for vsites-candidate

@Lily Wang

Aug 2023

Completed

Benchmark

Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data

@Lily Wang

Sept 2023

Failed

Experiment with vdW site splitting to see if that improves benchmarks

@Lily Wang

Sept 2023

Completed

Experiment with fitting to dimer energies

@Lily Wang

Sept 2023

Completed

Benchmark

Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data (simulation properties)

@Lily Wang

Sept 2023

Failed

Benchmark

Solvation free energies

@Lily Wang