| Excerpt |
|---|
Re-fitting to complete set of data and with some debugging |
👀 Overview
Summary | In Approach I it was discovered that the wildly varying pyridine virtual site charge likely came from a couple bugs and from fitting to incomplete data. Re-fitting to the complete set of data, with fixed code, drastically improved the pyridine virtual site, as well as pyridine condensed phase properties. However, the new charge of 0.17 e was now considered potentially too low when presented, and the decision was made to try restraining to initial values in Approach III. | ||||||
|---|---|---|---|---|---|---|---|
GitHub repo/branch | |||||||
Status |
|
...
The greatest impact this had was on the pyridine virtual site, which changed from a charge of <-1e magnitude of 1+e to 0.17e.
Re-fitting to condensed-phase properties
...