tblite_solvation_data_alpb Module Reference

ALPB/GBSA parameters. More...

Functions/Subroutines
subroutine, public	get_alpb_param (input, mol, method, error)
	Get ALPB/GBSA parameters.

Detailed Description

ALPB/GBSA parameters.

Function/Subroutine Documentation

get_alpb_param()

subroutine, public tblite_solvation_data_alpb::get_alpb_param	(	type(alpb_input), intent(inout)	input,
		type(structure_type), intent(in)	mol,
		character(len=*), intent(in)	method,
		type(error_type), intent(out), allocatable	error )

Get ALPB/GBSA parameters.

Parameters

[in,out]	input	Input of ALPB
[in]	mol	Molecular structure data
[in]	method	Method for parameter selection
[out]	error	Error handling

Internal parameters to be used