OpenMD 3.1
Molecular Dynamics in the Open

#include <NonBondedInteraction.hpp>
Public Attributes  
int  atid {} 
atomType ident for the atom  
RealType  skippedCharge {} 
charge skipped in pairwise interaction loop  
potVec  selfPot {} 
total potential (including embedding energy)  
bool  doParticlePot {false} 
should we bother with the particle pot?  
RealType  particlePot {} 
contribution to potential from this particle  
RealType  rho {} 
electron density  
RealType  frho {} 
value of density functional for atom  
RealType  dfrhodrho {} 
derivative of density functional for atom  
RealType  flucQ {} 
current value of atom's fluctuating charge  
RealType  flucQfrc {} 
fluctuating charge derivative  
bool  isSelected 
this site has been selected for selection potential  
potVec  selePot {} 
potential energy of the selected site  
The SelfData struct.
This is used to pass data for the selfinteraction or derived information on a single atom after a pass through all other interactions. This is used by electrostatic methods that have longrange corrections involving interactions with a medium or a boundary and also by specific metal interactions for electron density functional calculations. Not all of the struct members are utilized by any given self interaction.
Definition at line 176 of file NonBondedInteraction.hpp.
int OpenMD::SelfData::atid {} 
atomType ident for the atom
Definition at line 177 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::dfrhodrho {} 
derivative of density functional for atom
Definition at line 186 of file NonBondedInteraction.hpp.
bool OpenMD::SelfData::doParticlePot {false} 
should we bother with the particle pot?
Definition at line 181 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::flucQ {} 
current value of atom's fluctuating charge
Definition at line 187 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::flucQfrc {} 
fluctuating charge derivative
Definition at line 188 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::frho {} 
value of density functional for atom
Definition at line 185 of file NonBondedInteraction.hpp.
bool OpenMD::SelfData::isSelected 
this site has been selected for selection potential
Definition at line 189 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::particlePot {} 
contribution to potential from this particle
Definition at line 183 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::rho {} 
electron density
Definition at line 184 of file NonBondedInteraction.hpp.
potVec OpenMD::SelfData::selePot {} 
potential energy of the selected site
Definition at line 191 of file NonBondedInteraction.hpp.
potVec OpenMD::SelfData::selfPot {} 
total potential (including embedding energy)
Definition at line 180 of file NonBondedInteraction.hpp.
RealType OpenMD::SelfData::skippedCharge {} 
charge skipped in pairwise interaction loop
Definition at line 179 of file NonBondedInteraction.hpp.