Implementation of GBOBC integrator. More...

Public Member Functions
procedure	get_rad (self, mol, rad, draddr)
	Calculate Born radii for a given geometry.

Data Fields
real(wp), dimension(:), allocatable	vdwr
	van der Waals radii of the particles

real(wp), dimension(:), allocatable	rho
	pair descreening approximation radii

real(wp), dimension(:), allocatable	svdw
	offset van der Waals radii

real(wp)	lrcut
	cut-off radius for the Born radius NN list

real(wp)	born_scale
	Scaling factor for Born radii.

real(wp), dimension(3)	obc
	Volume polynome correction, default parameters correspond to GBOBCII.

Detailed Description

Implementation of GBOBC integrator.

Member Function/Subroutine Documentation

procedure tblite_solvation_born::born_integrator::get_rad	(	class(born_integrator), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:), intent(out)	rad,
		real(wp), dimension(:, :, :), intent(out), optional	draddr )

Calculate Born radii for a given geometry.

Parameters

[in]	self	Instance of the Born integrator
[in]	mol	Molecular structure data
[out]	rad	Born radii
[out]	draddr	Derivative of Born radii w.r.t. cartesian displacements

The documentation for this type was generated from the following file: