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VirtualSiteTopology Struct Reference


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)


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< VirtualSiteBondbond
 Container of all bonds in virtual site.
std::vector< VirtualSiteAngleangle
 Container for all angles in virtual site.

Constructor & Destructor Documentation

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

Explicit constructor.

[in]nameResidue name.

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