tesliper.datawork.energies

Functions for calculating populations of conformers based on their relative energies using Boltzmann distribution.

Module Attributes

`BOLTZMANN`	Value of Boltzmann constant in kcal/(mol*K).
`HARTREE_TO_KCAL_PER_MOL`	Multiply by this factor to convert from Hartree/mol to kcal/mol.

Functions

`calculate_deltas`(energies)	Calculates energy difference between each conformer and lowest energy conformer.
`calculate_min_factors`(energies[, t])	Calculates list of conformers' Boltzmann factors respective to lowest
`calculate_populations`(energies[, t])	Calculates Boltzmann distribution of conformers of given energies.

tesliper.datawork.energies.BOLTZMANN = 0.0019872041: Value of Boltzmann constant in kcal/(mol*K).

tesliper.datawork.energies.HARTREE_TO_KCAL_PER_MOL = 627.5095: Multiply by this factor to convert from Hartree/mol to kcal/mol.

tesliper.datawork.energies.calculate_deltas(energies)[source]

Calculates energy difference between each conformer and lowest energy conformer.

Parameters: energies (numpy.ndarray or iterable of float) – List of conformers energies.
Returns: List of energy differences from lowest energy.
Return type: numpy.ndarray

tesliper.datawork.energies.calculate_min_factors(energies, t=298.15)[source]

Calculates list of conformers’ Boltzmann factors respective to lowest

energy conformer in system of given temperature.

Boltzmann factor of two states is defined as:

\[\]

rac{F(state_1)}{F(state_2)} = e^{(E_2 - E_1)/kt}

where \(E_1\) and \(E_2\) are energies of states 1 and 2, \(k\) is Boltzmann constant, \(k = 0.0019872041 kcal/(mol*K)\), and \(t\) is temperature of the system.

energiesnumpy.ndarray or iterable
List of conformers energies in kcal/mol units.

tfloat, optional
Temperature of the system in K, defaults to 298,15 K.

numpy.ndarary
List of conformers’ Boltzmann factors respective to lowest energy conformer.

tesliper.datawork.energies.calculate_populations(energies, t=298.15)[source]

Calculates Boltzmann distribution of conformers of given energies.

Parameters

energies (numpy.ndarray or iterable) – List of conformers energies in kcal/mol units.
t (float, optional) – Temperature of the system in K, defaults to 298,15 K.

Returns

List of conformers populations calculated as Boltzmann distribution.

Return type

numpy.ndarary