AtomData sub-class; stores atom data.
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#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/vparam.h>
Detailed Description
AtomData sub-class; stores atom data.
- Author:
- Nathan Baker
- Note:
- The epsilon and radius members of this class refer use the following formula for calculating the van der Waals energy of atom
interacting with atom
:
where
is the well-depth (in the desired energy units),
is the distance between atoms
and
, and
is the sum of the van der Waals radii.
Definition at line 79 of file vparam.h.
Field Documentation
Atom charge (in e)
Definition at line 82 of file vparam.h.
Atom VdW well depth (
above; in kJ/mol)
Definition at line 84 of file vparam.h.
Atom VdW radius (
above; in Å)
Definition at line 83 of file vparam.h.
Residue name
Definition at line 81 of file vparam.h.
The documentation for this struct was generated from the following file: