Lennard-Jones model¶
TCKDB backend app models Lennard-Jones (LJ) module
- class tckdb.backend.app.models.LJ.LJ(**kwargs)[source]¶
A class for representing a TCKDB LJ (Lennard-Jones coefficients)
Example:
LJ(sigma=(4.467, 'angstroms'), epsilon=(387.557, 'K'))
- id¶
The primary key (not a user input)
- Type
int
- sigma¶
The L-J sigma parameter
- Type
Tuple[float, str]
- epsilon¶
The L-J epsilon parameter
- Type
Tuple[float, str]
- reviewer_flags¶
Backend flags to assist the review process (not a user input)
- Type
Dict[str, str]