qmmd.qmcalc.unitConv
====================

.. py:module:: qmmd.qmcalc.unitConv


Attributes
----------

.. autoapisummary::

   qmmd.qmcalc.unitConv.kappa
   qmmd.qmcalc.unitConv.kB
   qmmd.qmcalc.unitConv.h
   qmmd.qmcalc.unitConv.R
   qmmd.qmcalc.unitConv.cal2J
   qmmd.qmcalc.unitConv.T


Functions
---------

.. autoapisummary::

   qmmd.qmcalc.unitConv.energyUnitsConversion
   qmmd.qmcalc.unitConv.eyringEquation
   qmmd.qmcalc.unitConv.timeUnitsConversion


Module Contents
---------------

.. py:data:: kappa
   :value: 1


.. py:data:: kB
   :value: 1.380649e-23


.. py:data:: h
   :value: 6.62607015e-34


.. py:data:: R
   :value: 8.314462618


.. py:data:: cal2J
   :value: 4.184


.. py:function:: energyUnitsConversion(E_kcal: Optional[float], E_kJ: Optional[float], verbose: bool = False) -> Tuple[float, float]

   Convert between kcal and kJ.

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

   :returns: * **E_kcal** (*float*) -- Energy (kcal).
             * **E_kJ** (*float*) -- Energy (kJ).

   .. rubric:: Examples

   >>> energyUnitsConversion(100, None, True)


.. py:function:: eyringEquation(k: Optional[float], dGbarr: Optional[float], T: float, verbose: bool = False) -> Tuple[float, float]

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

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

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

   .. rubric:: Examples

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


.. py:function:: timeUnitsConversion(k: Optional[float], t_half: Optional[float], RT: Optional[float], verbose: bool = False) -> Tuple[float, float, float]

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

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

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

   .. rubric:: Examples

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


.. py:data:: T
   :value: 310.15