Package ffx.numerics.multipole

Class AmoebaPlusOverlapTensorGlobal

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorGlobal

ffx.numerics.multipole.AmoebaPlusOverlapTensorGlobal

public class AmoebaPlusOverlapTensorGlobal
extends CoulombTensorGlobal

The AmoebaPlusDampTensorGlobal class computes derivatives of overlap via recursion to order <= 6 for Cartesian multipoles defined in AMOEBA+. These are the multipole overlap interactions. The zeroth order overlap term is 1-A*exp(-alpha1*r)-B*exp(-alpha2*r).

Since:

1.0

Author:

Matthew J. Speranza

See Also:

• Matt Challacombe, Eric Schwegler and Jan Almlof, Modern developments in Hartree-Fock theory: Fast methods for computing the Coulomb matrix. Computational Chemistry: Review of Current Trends. pp. 53-107, Ed. J. Leczszynski, World Scientifc, 1996.
• Rackers, Wang, Liu, Piquemal, Ren and Ponder, An optimized charge penetration model for use with the AMOEBA force field. Phys. Chem. Chem. Phys., 2017,19, 276-291.

Field Summary

Fields inherited from class ffx.numerics.multipole.MultipoleTensor

coordinates, coulombSource, il, im, in, o1, operator, order, R, r2, size, t000, T000, t001, t002, t003, t004, t005, t006, t010, t011, t012, t013, t014, t015, t020, t021, t022, t023, t024, t030, t031, t032, t033, t040, t041, t042, t050, t051, t060, t100, t101, t102, t103, t104, t105, t110, t111, t112, t113, t114, t120, t121, t122, t123, t130, t131, t132, t140, t141, t150, t200, t201, t202, t203, t204, t210, t211, t212, t213, t220, t221, t222, t230, t231, t240, t300, t301, t302, t303, t310, t311, t312, t320, t321, t330, t400, t401, t402, t410, t411, t420, t500, t501, t510, t600, work, x, y, z

Constructor Summary

Constructors

Constructor	Description
AmoebaPlusOverlapTensorGlobal(int order, double alphaI, double alphaK)	Constructor for CoulombTensorGlobal.

Method Summary

Modifier and Type	Method	Description
protected static void	overlapSource(double aI, double aK, double A, double B, double R, double[] T000)	Generate source terms for the Challacombe et al. recursion.
protected void	source(double[] T000)	Generate source terms for the Challacombe et al. recursion.

Methods inherited from class ffx.numerics.multipole.CoulombTensorGlobal

chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, codeVectorTensorRecursion, codeVectorTensorRecursion, dipoleIPotentialAtK, dipoleKPotentialAtI, getd2EdZ2, getdEdZ, multipoleIPotentialAtK, multipoleKPotentialAtI, noStorageRecursion, noStorageRecursion, order1, order2, order3, order4, order5, order6, quadrupoleIPotentialAtK, quadrupoleKPotentialAtI, recursion, recursion, setR, Tlmnj

Methods inherited from class ffx.numerics.multipole.MultipoleTensor

codePotentialMultipoleI, codePotentialMultipoleISIMD, codePotentialMultipoleK, codePotentialMultipoleKSIMD, contractMultipoleI, dipoleTorque, generateTensor, generateTensor, getTensor, log, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, potentialMultipoleI, quadrupoleTorque, setR, setTensor, ti, totalEnergy

Methods inherited from class java.lang.Object

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

Constructor Details

AmoebaPlusOverlapTensorGlobal

public AmoebaPlusOverlapTensorGlobal(int order,
 double alphaI,
 double alphaK)

Constructor for CoulombTensorGlobal.

Parameters:

order - The order of the tensor.

alphaI - The Thole damping parameter for site I.

alphaK - The Thole damping parameter for site K.

Method Details

source

protected void source(double[] T000)

Generate source terms for the Challacombe et al. recursion.

Overrides:

source in class CoulombTensorGlobal

Parameters:

T000 - Location to store the source terms.

overlapSource

protected static void overlapSource(double aI,
 double aK,
 double A,
 double B,
 double R,
 double[] T000)

Generate source terms for the Challacombe et al. recursion.

Parameters:

aI - The Thole damping parameter for site I.

aK - The Thole damping parameter for site K.

A - The combined damping parameter for site I.

B - The combined damping parameter for site K.

R - The separation distance.

T000 - Location to store the source terms.