ParM  parm
A molecular dynamics library
Public Member Functions | Public Attributes | List of all members
RepulsionPair Struct Reference

Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ More...

#include <interaction.hpp>

Public Member Functions

 RepulsionPair (EpsSigExpAtom a1, EpsSigExpAtom a2)
 
 RepulsionPair (IEpsISigExpAtom a1, IEpsISigExpAtom a2)
 
flt energy (Box &box)
 
Vec forces (Box &box)
 
EnergyForce get_energy_forces (Box &box)
 
void fill (Box &box, ForcePairX &fpair)
 

Public Attributes

flt eps
 
flt sig
 
flt exponent
 
AtomID atom1
 
AtomID atom2
 

Detailed Description

Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ

Constructor & Destructor Documentation

RepulsionPair::RepulsionPair ( EpsSigExpAtom  a1,
EpsSigExpAtom  a2 
)
inline
RepulsionPair::RepulsionPair ( IEpsISigExpAtom  a1,
IEpsISigExpAtom  a2 
)
inline

Member Function Documentation

flt RepulsionPair::energy ( Box box)
inline
void RepulsionPair::fill ( Box box,
ForcePairX fpair 
)
inline
Vec RepulsionPair::forces ( Box box)
inline
EnergyForce RepulsionPair::get_energy_forces ( Box box)
inline

Member Data Documentation

AtomID RepulsionPair::atom1
AtomID RepulsionPair::atom2
flt RepulsionPair::eps
flt RepulsionPair::exponent
flt RepulsionPair::sig

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