tblite_solvation_alpb::alpb_input Type Reference

Input for ALPB solvation. More...

Data Fields
real(wp)	dielectric_const
	Dielectric constant.
real(wp)	born_scale = 1.0_wp
	Scaling factor for Born radii.
real(wp)	born_offset = 0.0_wp
	Offset parameter for Born radii integration.
real(wp), dimension(:), allocatable	rvdw
	Van-der-Waals radii for all species.
real(wp), dimension(:), allocatable	descreening
	Dielectric descreening parameter.
integer	kernel = born_kernel%p16
	Interaction kernel.
logical	alpb = .true.
	Use analytical linearized Poisson-Boltzmann model.

Detailed Description

Input for ALPB solvation.

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

• /home/runner/work/tblite/tblite/src/tblite/solvation/alpb.f90