meshi.energy.pairwiseNonBondedTerms.CoulombElectrostatics
Class CoulombElectrostatics

java.lang.Object
  meshi.energy.AbstractEnergy
      meshi.energy.pairwiseNonBondedTerms.NonBondedEnergyTerm
          meshi.energy.pairwiseNonBondedTerms.CoulombElectrostatics.CoulombElectrostatics

All Implemented Interfaces:

Attributable, Updateable

public class CoulombElectrostatics
extends NonBondedEnergyTerm

An implementation of Coulomb's law. The fundamental equation of electrostatics is Coulomb's law, Describes the force between two point charges : Electrostatics(distance_AB) = q1*q2/(dielectricConstant*distance_AB) dElectrostatics/ddistance_AB = -1*q1*q2/(dielectricConstant*distance_AB^2) Where: 1. q1 and q2 are the electrical charges of atoms A and B respectively. 2. A and B are non-covalently-bonded atoms (typically at list 4 bonds apart) 3. distance_AB is the distance between atoms A and B. 4. dielectricConstant is a constant number (selected by the user). Constructors: CoulombElectrostatics() CoulombElectrostatics(DistanceMatrix distanceMatrix,ChargeParametersList parametersList, double weight, double dielectricConstant) Object methods public double evaluate() public void evaluateAtoms() public void test(TotalEnergy totalEnergy, boolean testAll, boolean verbose)

Nested Class Summary

Nested classes/interfaces inherited from class meshi.energy.AbstractEnergy

AbstractEnergy.UpdateableList

Field Summary

Fields inherited from class meshi.energy.pairwiseNonBondedTerms.NonBondedEnergyTerm

distanceMatrix, energyElement

Fields inherited from class meshi.energy.AbstractEnergy

comment, filter, INFINITY, NaN, on, updateableResources, weight

Constructor Summary

CoulombElectrostatics()
default Constructor

CoulombElectrostatics(DistanceMatrix distanceMatrix, double weight, double dielectricConstant, double[] charges)
constructor

Method Summary

Methods inherited from class meshi.energy.pairwiseNonBondedTerms.NonBondedEnergyTerm

evaluate, evaluateAtoms, test

Methods inherited from class meshi.energy.AbstractEnergy

addAttribute, comment, getAttribute, handleMissingParameters, isOn, off, on, toArray, toArray, toArray, toArray, toString, update

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

CoulombElectrostatics

public CoulombElectrostatics()

default Constructor

CoulombElectrostatics

public CoulombElectrostatics(DistanceMatrix distanceMatrix,
                             double weight,
                             double dielectricConstant,
                             double[] charges)

constructor

Parameters:

distanceMatrix -

parametersList -

weight -

dielectricConstant -