Repository to summarize the force field experiments with Force Balance.
| Iteration | Description | benchmark metrics |
|---|---|---|
| 0 | Sage rc1 | |
| 1 | dihedral_rmsd included in geo opt | |
| 2 | initial parameters from mod-seminario + 1.3.1 torsions + 2.0 vdW | |
| 3 | ICH | |
| 3.1 | ICH + Optgeo | to-do |
| 3.2 | 3.1 -> TD | to-do |
| 3.3 | 3 -> Optgeo -> TD | to-do |
| 4 | Sage with additonal amides | to-do |
| 5 | wbo fit | |
| 6 | hessian targets check scaling factor | to-do |
| 8 | new angle after a2, "[#6X4:1]-[#6X4:2]-[#1:3]"; new bond "[#6X4;r4,r5:1]-[#6X4:2]" |