stormm::energy::ImplicitSolventKit< T > Struct Template Reference

Information needed for Generalized Born (and perhaps other) implicit solvent methods. This information is collected into an object separate from the non-bonded kit because only a subset of calculations will use GB for the solvent conditions. More...

#include <atomgraph_abstracts.h>

Public Member Functions
	ImplicitSolventKit (int natom_in, ImplicitSolventModel igb_in, T dielectric_in, T saltcon_in, const int *neck_gb_idx_in, const T *pb_radii_in, const T *gb_screen_in, const T *gb_alpha_in, const T *gb_beta_in, const T *gb_gamma_in)
	ImplicitSolventKit (const ImplicitSolventKit &original)=default
	Take the default copy and move constructors as well as assignment operators.
	ImplicitSolventKit (ImplicitSolventKit &&other)=default

Public Attributes
const int	natom
	The number of atoms in the system.
const ImplicitSolventModel	igb
const T	dielectric
	The dielectric constant to use (default 80.0)
const T	saltcon
	The salt concentration to use in GB calculations.
const int *	neck_gb_idx
const T *	pb_radii
	Atomic PB radii.
const T *	gb_screen
	Generalized Born screening factors.
const T *	gb_alpha
	Generalized born alpha parameters (one parameter per atom)
const T *	gb_beta
	Generalized born beta parameters (one parameter per atom)
const T *	gb_gamma
	Generalized born gamma parameters (one parameter per atom)

Detailed Description

template<typename T>
struct stormm::energy::ImplicitSolventKit< T >

Information needed for Generalized Born (and perhaps other) implicit solvent methods. This information is collected into an object separate from the non-bonded kit because only a subset of calculations will use GB for the solvent conditions.

Member Data Documentation

igb

template<typename T>

const ImplicitSolventModel stormm::topology::ImplicitSolventKit< T >::igb

The flavor of Generalized Born to use, i.e. Hawkins / Cramer / Truhlar

neck_gb_idx

template<typename T>

const int* stormm::topology::ImplicitSolventKit< T >::neck_gb_idx

Neck GB indicies for all atoms, applicable for Mongan's "neck" GB models

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

• src/Topology/atomgraph_abstracts.h