|
Class Summary |
| EwaldSummation |
|
| EwaldSummation.MyCharge |
|
| P1HardBoundary |
Potential that places hard repulsive walls coinciding with the
boundary of the box, which is assumed to be rectangular in shape. |
| P1HardMovingBoundary |
Potential that places hard repulsive walls that move and
accelerate subject to an external force field (pressure). |
| P1HardPeriodic |
pseudo-potential for a "collision" time to update colliders for periodic boundaries |
| P1Harmonic |
Potential in which attaches a harmonic spring between each affected atom and
the nearest boundary in each direction. |
| P1IntraSimple |
Generic intramolecular potential group, having one potential for bonded
atoms, and a different potential for unbonded ones. |
| P1SoftBoundary |
|
| P22CLJQ |
Two-centered Lennard Jones molecule with a quadrupole. |
| P2Anharmonic |
Harmonic Well interatomic potential. |
| P2DLPOLY |
|
| P2Dreiding |
Dreiding potential. |
| P2Electrostatic |
Simple electrostatic potential class. |
| P2ElectrostaticWithHardCore |
Simple electrostatic potential class. |
| P2Exp6 |
Exponential-6 atom-atom repulsion-dispersion potential. |
| P2Exp6Buckingham |
The Buckingham Exponential-6 atom-atom dispersion potential. |
| P2Fene |
Finite elastic nonlinear extensible (FENE) spring potential. |
| P2HardAssociation |
Purely attractive square-well potential with no repulsive core. |
| P2HardAssociationCone |
Lennard-Jones potential with a square-well cone of attraction. |
| P2HardBond |
Potential that acts like a hard string connecting the centers of two atoms. |
| P2HardSphere |
Basic hard-(rod/disk/sphere) potential. |
| P2HardWrapper |
Hard potential class that wraps another hard potential. |
| P2Harmonic |
Harmonic Well interatomic potential. |
| P2Ideal |
Ideal-gas two-body potential, which defines no interactions and zero energy
for all pairs given to it. |
| P2LennardJones |
Lennard-Jones interatomic potential. |
| P2LennardJonesDreiding |
Dreiding: Lennard-Jones non-bonding potential. |
| P2LJQ |
Lennard Jones molecule with a quadrupole. |
| P2ModifiedMorse |
|
| P2MoleculeMonatomic |
|
| P2MoleculeSoftTruncatedSwitched |
Wraps a soft-spherical potential to apply a truncation to it. |
| P2Morse |
|
| P2ReactionFieldDipole |
|
| P2ReactionFieldDipole.P0ReactionField |
A 0-body potential that should be added along with this potential. |
| P2RoughSphere |
Basic hard-(rod/disk/sphere) potential, with surface roughness to couple rotation and translational motions. |
| P2SoftSphere |
Soft-sphere interatomic potential. |
| P2SoftSphericalTruncated |
Wraps a soft-spherical potential to apply a truncation to it. |
| P2SoftSphericalTruncatedForceShifted |
Soft-spherical potential class that shifts both the potential energy and the
force such that both are 0 at the cutoff. |
| P2SoftSphericalTruncatedShifted |
Wraps a soft-spherical potential to apply a truncation to it. |
| P2SoftSphericalTruncatedSwitched |
Wraps a soft-spherical potential to apply a truncation to it. |
| P2SoftTruncated |
Wraps a soft-spherical potential to apply a truncation to it. |
| P2SquareWell |
Basic square-well potential. |
| P2Tether |
Potential that acts like a hard string connecting the centers of two atoms. |
| P2TriangleWell |
Hard core with an attractive tail that goes to zero linearly with r. |
| P2WCA |
Weeks-Chandler-Andersen potential. |
| P3BondAngle |
Simple 3-body soft bond-angle potential |
| P3BondAngleDreiding |
Simple 3-body soft bond-angle for Dreiding potential
* U(theta) = gamma * [ cos(theta) - cos(theta_e)]^2
where gamma is the potential's energy parameter
theta_e is the equilibrium bond angle |
| P4BondTorsion |
Torsion potential. |
| P4TorsionDreiding |
Simple 4-body soft bond-angle for Dreiding potential
U(phi) = (1/2) * Vjk * {1 - cos [njk (phi - phiEq)]}
where Vjk is the rotation barrier (always +ve) [unit Kelvin]
njk is the periodicity (an integer)
phiEq is the equilibrium dihedral angle [unit radians] |
| Potential |
Superclass for all Potential classes, which define how the atoms in the
system interact with each other. |
| Potential0 |
Potential that does not depend on any atom positions. |
| Potential0Lrc |
Zero-body potential implementing the long-range correction
that compensates for truncation of the potential. |
| Potential1 |
Potential acting on a single atom or atom group. |
| Potential2 |
Potential acting on or within an atom, or between a pair of atoms or atom
groups. |
| Potential2HardSpherical |
Methods for a hard (impulsive), spherically-symmetric pair potential. |
| Potential2SoftSpherical |
Methods for a soft (non-impulsive), spherically-symmetric pair potential. |
| PotentialArray |
Instances of this class are created by AtomType classes to
store the list of potentials and criteria that apply to
the atoms of that type. |
| PotentialArrayByType |
This class stores an array of Potentials and remembers the "other" IAtomType
that the IPotential applies to. |
| PotentialCalculationEnergySum |
Evaluates the energy summed over all iterated atoms. |
| PotentialCalculationForcePressureSum |
Sums the force on each iterated atom and adds it to the integrator agent
associated with the atom. |
| PotentialCalculationForceSum |
Sums the force on each iterated atom and adds it to the integrator agent
associated with the atom. |
| PotentialCalculationPressureTensor |
Calculates the pressure tensor by calculating the force on each atom, along
with including the kinetic portion (from the velocities or an Integrator). |
| PotentialCalculationTorqueSum |
Sums the force and torque on each iterated atom or molecule and adds it to
the agent associated with the atom. |
| PotentialCalculationVirialSum |
Evaluates the virial summed over all iterated atoms. |
| PotentialDLPOLY |
|
| PotentialGroup |
Collection of potentials that act between the atoms contained in
one or more groups of atoms. |
| PotentialGroup.PotentialLinker |
|
| PotentialMaster |
Manager of all potentials in simulation. |
| PotentialMaster.AtomIterator0 |
|
| PotentialMaster.PotentialLinker |
|
| PotentialMasterLrc |
Collects potentials used for long-range correction. |
| PotentialMasterMonatomic |
PotentialMaster suitable for monatomic molecules without using neighbor
lists and avoids PotentialMaster's performance problems. |
| PotentialMolecular |
Superclass for all Potential classes, which define how the atoms in the
system interact with each other. |
| PotentialN |
|
| PotentialReactive.BondChangeData |
|