...
Study | Status | Project Page | ||||||
|---|---|---|---|---|---|---|---|---|
Optimisation with / without $H_{vap}$ while including mixture data. |
| |||||||
Optimization against $V_{excess}(x) or $\rho(x) |
| |||||||
How much pure data do we need to include to get good parameterization/Can mixture data alone get energetics right? |
| |||||||
For mixture properties - does including aqueous mixture data in addition to non-aqueous mixture data improve the overall force field performance (i.e. should we only include non-aqueous data to avoid trying to correct for the water model?). |
| |||||||
TIP3P vs TIP3P-FB |
| |||||||
How affected are low-representation molecules by the amount of data? Is there regularization that we need? |
|
...