| Interface | Description |
|---|---|
| MeterStructureFactor.AtomSignalSource |
| Class | Description |
|---|---|
| MeterAvgBondLength | |
| MeterDensity |
Meter for measurement of the total molecule number density in a box
Molecule number density is defined (number of molecules)/(volume of box)
|
| MeterDihedralAngle |
Meter for tabulation of a dihedral angle distribution between nearest neighbors.
|
| MeterDipoleSumSquared1site |
meter for (sum dipole)^2, used for dielectric constant calculation
|
| MeterDipoleSumSquaredMappedAverage |
meter for AEE use mapping average
|
| MeterDipoleSumSquaredTIP4PWater |
meter for (sum dipole)^2
used for dielectric constant calculation
|
| MeterEnergy |
Meter for measurement of the total (potential and kinetic) energy in a box
This meter is constructed from kinetic-energy and a potential-energy meters
An instance of this meter is placed in each box to allow for energy measurements in the box
|
| MeterHyperVirial |
Meter for measurement of the hypervirial, r^2 d2u/dr2 + r du/dr
|
| MeterKineticEnergy |
Meter for the total kinetic energy in a box Computes total KE by summing values of KE returned by every atom in the
box.
|
| MeterKineticEnergyFromIntegrator |
Acts as a DataSource to retrieve the energy from the integrator
|
| MeterKineticEnergyRigid |
Meter for the total kinetic energy in a box
Computes total KE by summing values of KE returned by every atom in the box.
|
| MeterLocalDensity |
Meter for measurement of density within a specified subvolume
|
| MeterLocalMoleFraction |
Meter for measurement of species mole fraction within a specified subvolume
|
| MeterMeanSquareDisplacement |
Computes the mean square displacement for a set of atoms.
|
| MeterMoleculeTemperature |
Meter for recording the total number of molecules in the box
|
| MeterMoleFraction |
Meter for measurement of the species mole fraction in a box.
|
| MeterMomentumCOM |
Returns the instantaneous total center-of-mass momentum, summed over all
leaf atoms in a box.
|
| MeterNMolecules |
Meter for recording the total number of molecules in the box
|
| MeterPositionCOM |
Returns the instantaneous center-of-mass position, summed over all
leaf atoms in a box, dividing by the number of atoms.
|
| MeterPotentialEnergy |
Meter for evaluation of the potential energy in a box.
|
| MeterPotentialEnergyFromIntegrator |
Acts as a DataSource to retrieve the energy from the integrator
|
| MeterPressure |
Meter for evaluation of the soft-potential pressure in a box.
|
| MeterPressureByVolumeChange |
Evaluates the pressure by examining the change in energy accompanying
small changes in volume.
|
| MeterPressureByVolumeChange.DataSourceExp |
Transforms the scaling from linear (-s to +s) to exponential (exp(-s) to exp(+s))
|
| MeterPressureHard |
Meter for the pressure (given as the compressibility factor) of a hard potential.
|
| MeterPressureHardTensor | |
| MeterPressureMolecular |
Meter for evaluation of the soft-potential (molecular) pressure in a box.
|
| MeterPressureTensor |
Meter for evaluation of the soft-potential pressure tensor in a box.
|
| MeterPressureTensorFromIntegrator |
Acts as a DataSource to retrieve the pressure from the integrator.
|
| MeterProfile |
Meter that takes a (scalar) Meter and records its property as a
1-dimensional function of position in the simulation volume.
|
| MeterProfileByAtoms |
Meter that takes a (scalar) Meter and records its property as a
1-dimensional function of position in the simulation volume.
|
| MeterProfileByVolume |
Meter that takes a (scalar) Meter and records its property as a
1-dimensional function of position in the simulation volume.
|
| MeterRadiusGyration |
Meter for tabulation of the radius of gyration of a set of chain molecules.
|
| MeterRDF |
Meter for tabulation of the atomic radial distribution function (RDF).
|
| MeterRDFPC |
Meter for tabulation of the atomic radial distribution function (RDF).
|
| MeterRMSD |
Measured root mean squared displacement of all atoms in the box.
|
| MeterStructureFactor |
Meter for calculation of structure factor of atoms for all wave vectors less
than a cutoff.
|
| MeterStructureFactor.AtomSignalSourceByType | |
| MeterTemperature |
Meter for measurement of the temperature based on kinetic-energy
equipartition.
|
| MeterTensorVelocity |
A meter to compute the velocity component of the pressure tensor.
|
| MeterVolume |
Meter for measurement of the box volume.
|
| MeterWidomInsertion |
Meter to measure the chemical potential (as its exponent: exp(-mu/kT)) of a
species via the Widom insertion method.
|
| PotentialCalculationRDF |
PotentialCalculation that simply does the work of collecting an RDF.
|