Reactant - zadorlab/KinBot GitHub Wiki
| parameter | default | description |
|---|---|---|
smiles * |
N/A | SMILES of the starting well. Required if no structure is given. |
structure * |
N/A | Required if no smiles is given |
charge * |
0 | Charge of the PES. |
mult * |
N/A | Multiplicity of the PES. 1 is singlet, 2 is doublet, etc. |
bimol * |
0 | Whether or not the starting point is a bimolecular reaction. (under development) |
Note: While KinBot is fully restartable, some parameters cannot be changed upon restart without compromising the calculations. These are marked with an asterisk (*).