qmmd.qmcalc.unitConv

Attributes

`kappa`
`kB`
`h`
`R`
`cal2J`
`T`

Functions

`energyUnitsConversion`(→ Tuple[float, float])	Convert between kcal and kJ.
`eyringEquation`(→ Tuple[float, float])	Calculate off rate or elimination barrier from each other at a specific temperature using Eyring-Polanyi equation.
`timeUnitsConversion`(→ Tuple[float, float, float])	Interconvert between off rate (s^-1), half life (s), and residence time (s).

Module Contents

qmmd.qmcalc.unitConv.kappa = 1

qmmd.qmcalc.unitConv.kB = 1.380649e-23

qmmd.qmcalc.unitConv.h = 6.62607015e-34

qmmd.qmcalc.unitConv.R = 8.314462618

qmmd.qmcalc.unitConv.cal2J = 4.184

qmmd.qmcalc.unitConv.energyUnitsConversion(E_kcal: float | None, E_kJ: float | None, verbose: bool = False) → Tuple[float, float][source]

Convert between kcal and kJ.

Parameters:

E_kcal (float, optional) – Energy (kcal).
E_kJ (float, optional) – Energy (kJ).
verbose (bool) – Whether to display details.

Returns:

E_kcal (float) – Energy (kcal).
E_kJ (float) – Energy (kJ).

Examples

>>> energyUnitsConversion(100, None, True)

qmmd.qmcalc.unitConv.eyringEquation(k: float | None, dGbarr: float | None, T: float, verbose: bool = False) → Tuple[float, float][source]

Calculate off rate or elimination barrier from each other at a specific temperature using Eyring-Polanyi equation.

Parameters:

k (float, optional) – Off rate (s^-1).
dGbarr (float, optional) – Elimination barrier (kcal/mol).
T (float) – Temperature (K)
verbose (bool) – Whether to display details.

Returns:

k (float) – Off rate (s^-1).
dGbarr (float) – Elimination (kcal/mol).

Examples

>>> eyringEquation(None, 4.5, 300, True)

qmmd.qmcalc.unitConv.timeUnitsConversion(k: float | None, t_half: float | None, RT: float | None, verbose: bool = False) → Tuple[float, float, float][source]

Interconvert between off rate (s^-1), half life (s), and residence time (s).

Parameters:

k (float, optional) – Off rate (s^-1).
t_half (float, optional) – Half life (s).
RT (float, optional) – Residence time (s)
verbose (bool) – Whether to display details.

Returns:

k (float) – Off rate (s^-1).
t_half (float) – Half life (s).
RT (float) – Residence time (s).

Examples

>>> timeUnitsConversion(None, 30.8, None, True)

qmmd.qmcalc.unitConv.T = 310.15