root / src / TODO @ 12
Historique | Voir | Annoter | Télécharger (716 octet)
| 1 | 12 | pfleura2 | # This small file lists all I would like to do in Opt'n Path... |
|---|---|---|---|
| 2 | 12 | pfleura2 | - optimizing TS |
| 3 | 12 | pfleura2 | - redundant coordinates |
| 4 | 12 | pfleura2 | - different coordinates set for geom opt and path interpolation |
| 5 | 12 | pfleura2 | - reduced coordinates set: the path is interpolated in a reduced set, while all other coordinates are relaxed at each step |
| 6 | 12 | pfleura2 | - constraints |
| 7 | 12 | pfleura2 | - add a reactive force field to pre-optimize the path |
| 8 | 12 | pfleura2 | - add other codes: CP2K; DFTB+, GAMESS... |
| 9 | 12 | pfleura2 | - couple it to a graphical interface |
| 10 | 12 | pfleura2 | - change the input to a 'fdf like' one more flexible |
| 11 | 12 | pfleura2 | - add some block for the geometries and other stuff so that one can put what |
| 12 | 12 | pfleura2 | he wants in the order he wants :) |
| 13 | 12 | pfleura2 | - not directly in Opt'n Path, but create a small tool that could help reordering the atoms between two geometries |