OpenMD  2.5
Molecular Dynamics in the Open
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:
OpenMD::BondType

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)
 
virtual ~BondType ()
 
RealType getEquilibriumBondLength ()
 
void setEquilibriumBondLength (RealType myR0)
 

Private Attributes

RealType sigma
 
RealType epsilon
 
int n
 
int m
 
RealType nmScale_
 
RealType rS_
 
RealType potS_
 

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 69 of file ShiftedMieBondType.hpp.

Constructor & Destructor Documentation

◆ ShiftedMieBondType()

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

Member Function Documentation

◆ calcForce()

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

Implements OpenMD::BondType.

Definition at line 97 of file ShiftedMieBondType.hpp.

References epsilon, m, n, nmScale_, potS_, and sigma.

◆ getEpsilon()

RealType OpenMD::ShiftedMieBondType::getEpsilon ( )
inline

Definition at line 115 of file ShiftedMieBondType.hpp.

References epsilon.

◆ getMatt()

int OpenMD::ShiftedMieBondType::getMatt ( )
inline

Definition at line 122 of file ShiftedMieBondType.hpp.

References m.

◆ getNrep()

int OpenMD::ShiftedMieBondType::getNrep ( )
inline

Definition at line 119 of file ShiftedMieBondType.hpp.

References n.

◆ getSigma()

RealType OpenMD::ShiftedMieBondType::getSigma ( )
inline

Definition at line 111 of file ShiftedMieBondType.hpp.

References sigma.

Member Data Documentation

◆ epsilon

RealType OpenMD::ShiftedMieBondType::epsilon
private

Definition at line 129 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), getEpsilon(), and ShiftedMieBondType().

◆ m

int OpenMD::ShiftedMieBondType::m
private

Definition at line 131 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), getMatt(), and ShiftedMieBondType().

◆ n

int OpenMD::ShiftedMieBondType::n
private

Definition at line 130 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), getNrep(), and ShiftedMieBondType().

◆ nmScale_

RealType OpenMD::ShiftedMieBondType::nmScale_
private

Definition at line 132 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), and ShiftedMieBondType().

◆ potS_

RealType OpenMD::ShiftedMieBondType::potS_
private

Definition at line 134 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), and ShiftedMieBondType().

◆ rS_

RealType OpenMD::ShiftedMieBondType::rS_
private

Definition at line 133 of file ShiftedMieBondType.hpp.

Referenced by ShiftedMieBondType().

◆ sigma

RealType OpenMD::ShiftedMieBondType::sigma
private

Definition at line 128 of file ShiftedMieBondType.hpp.

Referenced by calcForce(), getSigma(), and ShiftedMieBondType().


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