tblite_solvation_data_shift Module Reference

ALPB/GBSA shift parameters. More...

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

Detailed Description

ALPB/GBSA shift parameters.

Function/Subroutine Documentation

get_shift_param()

subroutine, public tblite_solvation_data_shift::get_shift_param	(	type(shift_input), intent(inout)	input,
		character(len=*), intent(in)	method,
		type(error_type), intent(out), allocatable	error )

Get ALPB/GBSA shift parameters.

Parameters

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

internal parameters to be used