Analytical linearized Poisson-Boltzmann implicit solvation model. More...

Data Types
type	alpb_input
	Input for ALPB solvation. More...

interface	alpb_solvation
	Definition of polarizable continuum model. More...

Functions/Subroutines
subroutine, public	new_alpb (self, mol, input, error)
	Create new ALPB solvation model.

Variables
type(enum_born_kernel), parameter, public	born_kernel = enum_born_kernel()
	Actual enumerator for the generalized Born kernels.

character(len= *), parameter	label = "reaction field model"
	Identifier for container.

Detailed Description

Analytical linearized Poisson-Boltzmann implicit solvation model.

Implements a reaction field model of the Generalized Born type.

Function/Subroutine Documentation

subroutine, public tblite_solvation_alpb::new_alpb	(	type(alpb_solvation), intent(out)	self,
		type(structure_type), intent(in)	mol,
		type(alpb_input), intent(in)	input,
		type(error_type), intent(out), allocatable	error )

Create new ALPB solvation model.

Parameters

[out]	self	Instance of the solvation model
[in]	mol	Molecular structure data
[in]	input	Input for ALPB solvation
[out]	error	Error handling