uff_vdw_radii_table Module Reference

provides a table for UFF vdW radii: Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992) More...

Functions/Subroutines
pure subroutine, public	get_uff_vdw_radius (z, radius, found)
	get UFF vdW radius for a given element More...

Detailed Description

provides a table for UFF vdW radii: Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)

History

created 2015/10/28

Author

Lianheng Tong (lianheng.tong [AT] kcl.ac.uk)

Function/Subroutine Documentation

get_uff_vdw_radius()

pure subroutine, public uff_vdw_radii_table::get_uff_vdw_radius	(	integer, intent(in)	z,
		real(kind=dp), intent(out)	radius,
		logical, intent(out)	found
	)

get UFF vdW radius for a given element

Parameters

z	: on input, atomic number
radius	: on output, UFF vdW radius, 0.0 if element not in table
found	: on output, T if element is in table, F if not

Author

Lianheng Tong (lianheng.tong [AT] kcl.ac.uk)

Definition at line 162 of file uff_vdw_radii_table.F.

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