/usr/include/vdw_radii.h is in libpsi3-dev 3.4.0-6+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | /*------------------------------------------
standard van der Waals radii for atoms
(in angstrom)
EV, March 30, 2001
------------------------------------------*/
#ifndef _psi_include_vdwradii_h_
#define _psi_include_vdwradii_h_
#define LAST_VDW_RADII_INDEX 9
#ifdef __cplusplus
extern "C" {
#endif
double atomic_vdw_radii[] = { 2.0, /* default element or ghost */
1.2, /* hydrogen */
1.4, /* helium */
1.82, /* lithium */
1.8, /* berrilium (there's no info in literature) */
1.6, /* boron (there's no info in literature) */
1.70, /* carbon */
1.55, /* nitrogen */
1.52, /* oxygen */
1.47 /* fluorine */
};
#ifdef __cplusplus
}
#endif
#endif /* header guard */
|