stormm::topology::DihedralTerm< T > Struct Template Reference

Unguarded struct to store the ingredients of a single dihedral (proper or improper) torsion interaction. The trefoil improper torsion scheme used by OpenMM is implemented by applying multiple improper dihedrals of the Amber format, where the third atom is taken to be the central atom. More...

#include <atomgraph_abstracts.h>

Public Attributes
int	i_atom
	First atom in the dihedral.
int	j_atom
	Second atom in the dihedral.
int	k_atom
	Third atom in the dihedral (central atom if this is an improper)
int	l_atom
	Fourth atom in the dihedral.
int	param_idx
	Parameter index (for tracing purposes–critical values are given next)
T	amplitude
	Cosine series amplitude.
T	phase
	Phase angle for the dihedral.
T	periodicity
	Periodicity of the dihedral (integral value, but given as a real number)
T	elec_screen
T	vdw_screen

Detailed Description

template<typename T>
struct stormm::topology::DihedralTerm< T >

Unguarded struct to store the ingredients of a single dihedral (proper or improper) torsion interaction. The trefoil improper torsion scheme used by OpenMM is implemented by applying multiple improper dihedrals of the Amber format, where the third atom is taken to be the central atom.

Member Data Documentation

elec_screen

template<typename T>

T stormm::topology::DihedralTerm< T >::elec_screen

Electrostatic screening (electrostatic 1:4 interactions will be computed at this intensity relative to their normal values)

vdw_screen

template<typename T>

T stormm::topology::DihedralTerm< T >::vdw_screen

van-der Waals screening (van-der Waals 1:4 interactions will be computed at this intensity relative to their normal values)

---

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

• src/Topology/atomgraph_abstracts.h