OpenMD::ShiftedMieBondType Class Reference

ShiftedMieBondType is used to correct 1-3 bend interactions in the SDK force field. More...

#include <ShiftedMieBondType.hpp>

Inheritance diagram for OpenMD::ShiftedMieBondType:

Public Member Functions
	ShiftedMieBondType (RealType mySigma, RealType myEpsilon, int myNrep, int myMatt)
virtual void	calcForce (RealType r, RealType &V, RealType &dVdr)
RealType	getSigma ()
RealType	getEpsilon ()
int	getNrep ()
int	getMatt ()
Public Member Functions inherited from OpenMD::BondType
	BondType (RealType myR0)
RealType	getEquilibriumBondLength ()
void	setEquilibriumBondLength (RealType myR0)

Additional Inherited Members
Protected Attributes inherited from OpenMD::BondType
RealType	r0

Detailed Description

ShiftedMieBondType is used to correct 1-3 bend interactions in the SDK force field.

The functional form is given by:

\[ V(r) = V_{Mie}(n,m,sigma,epsilon,r_{ij}) - V_{Mie}(n,m,sigma,epsilon,rs) for r_{ij} < r_{s} \]

where

\[ V_{Mie}(n,m,\sigma,\epsilon,r) = \left(\frac{n}{n-m}\right) \left(\frac{n}{m}\right)^{m/(n-m)} \epsilon \left[\left( \frac{\sigma}{r} \right)^{n} - \left( \frac{\sigma}{r} \right)^{m}\right] \]

and

\[ r_{s} = e^{\frac{m \log (\sigma )+\log (m)-n \log (\sigma )-\log (n)}{m-n}} \]

Definition at line 72 of file ShiftedMieBondType.hpp.

Constructor & Destructor Documentation

ShiftedMieBondType()

OpenMD::ShiftedMieBondType::ShiftedMieBondType ( RealType mySigma, RealType myEpsilon, int myNrep, int myMatt )

inline

Definition at line 74 of file ShiftedMieBondType.hpp.

Member Function Documentation

calcForce()

virtual void OpenMD::ShiftedMieBondType::calcForce ( RealType r, RealType & V, RealType & dVdr )

inlinevirtual

Implements OpenMD::BondType.

Definition at line 96 of file ShiftedMieBondType.hpp.

getEpsilon()

RealType OpenMD::ShiftedMieBondType::getEpsilon ( )

inline

Definition at line 112 of file ShiftedMieBondType.hpp.

getMatt()

int OpenMD::ShiftedMieBondType::getMatt ( )

inline

Definition at line 115 of file ShiftedMieBondType.hpp.

getNrep()

int OpenMD::ShiftedMieBondType::getNrep ( )

inline

Definition at line 114 of file ShiftedMieBondType.hpp.

getSigma()

RealType OpenMD::ShiftedMieBondType::getSigma ( )

inline

Definition at line 110 of file ShiftedMieBondType.hpp.

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

• types/ShiftedMieBondType.hpp