VirtualSiteTopology Struct Reference

Description

Virtual site topology datastructure.

Structure to represent average bond and angles values in vsite aromatic residues. Note that these are NOT necessarily the bonds and angles from the forcefield; many forcefields (like Amber, OPLS) have some inherent strain in 5-rings (i.e. the sum of angles is !=540, but impropers keep it planar)

Classes
struct	VirtualSiteAngle
	Helper struct for single angle in virtual site. More...
struct	VirtualSiteBond
	Helper struct for single bond in virtual site. More...

Public Member Functions
	VirtualSiteTopology (const std::string &name)
	Explicit constructor. More...

Public Attributes
std::string	resname
	Residue name.
std::vector< VirtualSiteBond >	bond
	Container of all bonds in virtual site.
std::vector< VirtualSiteAngle >	angle
	Container for all angles in virtual site.

Constructor & Destructor Documentation

VirtualSiteTopology::VirtualSiteTopology ( const std::string &  name )

inlineexplicit

Explicit constructor.

Parameters

[in]

name

Residue name.

---

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

• src/gromacs/gmxpreprocess/gen_vsite.cpp