MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::atomType Struct Reference

#include <mtkpp/src/Molecule/parameters.h>

List of all members.

Public Attributes

std::string name
 atom type name
std::string element
 element symbol
int atNum
 atomic number
double mass
 mass of atom type
std::string hybridization
 hybridization
std::string description
 description of atom type
double rvalue
 van der Waals radius
double evalue
 Well Depth.
double atomPolarizability
 Atomic polarizability in A**3.
std::string groupName
 group name
bool optimize
 Optimize.

Detailed Description

Author:
Martin Peters
Date:
2005

Member Data Documentation

std::string MTKpp::atomType::name

description of atom type

Referenced by MTKpp::parameters::addAtomType(), and MTKpp::parameters::printAtomTypes().

Atomic polarizability in A**3.

Referenced by MTKpp::parameters::addAtomType(), and MTKpp::frcmodParser::Read().

Optimize.

Referenced by MTKpp::parameters::addAtomType().


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

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