tblite_solvation_born Module Reference

Integrator for Born radii based on the Onufriev-Bashford-Case model. More...

Data Types
type	born_integrator
	Implementation of GBOBC integrator. More...

Functions/Subroutines
subroutine, public	new_born_integrator (self, mol, vdwrad, descreening, born_scale, born_offset, obc, rcutoff)
	Create new Born radii integrator.

Variables
real(wp), parameter	lrcut_default = 35.0_wp * aatoau

Detailed Description

Integrator for Born radii based on the Onufriev-Bashford-Case model.

Function/Subroutine Documentation

new_born_integrator()

subroutine, public tblite_solvation_born::new_born_integrator	(	type(born_integrator), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:), intent(in)	vdwrad,
		real(wp), dimension(:), intent(in), optional	descreening,
		real(wp), intent(in), optional	born_scale,
		real(wp), intent(in), optional	born_offset,
		real(wp), dimension(3), intent(in), optional	obc,
		real(wp), intent(in), optional	rcutoff )

Create new Born radii integrator.

Parameters

[out]	self	Instance of the Born integrator
[in]	mol	Molecular structure data
[in]	vdwrad	Van-der-Waals Radii
[in]	descreening	Dielectric descreening parameter
[in]	born_scale	Scaling factor for Born radii
[in]	born_offset	Offset parameter for Born radii integration
[in]	obc	GBOBC integrator parameters
[in]	rcutoff	Real-space cutoff for Born radii integration