MTK++ Latest version: 0.2.0

Public Member Functions | Protected Attributes
MTKpp::amberBond Class Reference

AMBER bond energy and gradient. More...

#include <mtkpp/src/MM/amberBond.h>

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List of all members.

Public Member Functions

 amberBond ()
 amberBond Constructor
 amberBond (amber *pAmber)
 amberBond Constructor
virtual ~amberBond ()
 amberBond Destructor
double calculateE ()
 Calculate bond Energy.
double calculateG ()
 Calculate bond Energy and Gradient.

Protected Attributes

amberpAmber
 parent potential
double energy
double deltaDistance
 distance

Detailed Description

AMBER bond energy and gradient.

Author:
Martin Peters
Version:
0.1
Date:
2006

AMBER Bond Energy And Gradient

\begin{eqnarray} E_{\rm bond} = K_r\left(r_{ij} - r_{eq}\right)^2 \label{AMBER:bond} \end{eqnarray}

where $K_r$ is the bond force constant, $r_{ij}$ is the bond length, $r_{eq}$ is the standard bond length.

\begin{eqnarray} \nabla_iE & = & {\partial E \over \partial r} \cdot \nabla_ir \\ & = & 2K_r (r_{ij} - r_{eq}) \cdot {r_{ij} \over |r_{ij}|} \label{AMBER:dBond} \end{eqnarray}

\begin{eqnarray} {\partial r \over \partial x_i} & = & {1 \over 2} ((x_i - x_j)^2 + (y_i - y_j)^2 + (z_i - z_j))^{-1/2} \cdot 2(x_i - x_j) \\ & = & {1 \over r} (x_i - x_j) \\ \nabla_ir & = & {r_{ij} \over |r_{ij}|} \\ \nabla_jr & = & - \nabla_ir \label{dr:dx} \end{eqnarray}


Constructor & Destructor Documentation

MTKpp::amberBond::amberBond ( )

amberBond Constructor

MTKpp::amberBond::amberBond ( amber pAmber)

amberBond Constructor

Parameters:
pAmberparent potential
MTKpp::amberBond::~amberBond ( ) [virtual]

amberBond Destructor


Member Function Documentation

double MTKpp::amberBond::calculateE ( )
double MTKpp::amberBond::calculateG ( )

Member Data Documentation

parent potential

Referenced by calculateE(), and calculateG().

double MTKpp::amberBond::energy [protected]

Referenced by calculateE(), and calculateG().

double MTKpp::amberBond::deltaDistance [protected]

distance

Referenced by calculateE(), and calculateG().


The documentation for this class was generated from the following files:

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