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Simpatico
v1.10
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Analyzers for either MC or MD simulations.
Classes | |
| class | McMd::BennettsMethod |
| Bennett's method estimates free energy difference between two states. More... | |
| class | McMd::PerturbDerivative |
| PerturbDerivative returns average value of Perturbation::derivative(). More... | |
| class | McMd::LogProgress |
| Periodically write step number to a Log file. More... | |
| class | McMd::AtomMSD |
| Autocorrelation for vector separation of two atoms on a molecule. More... | |
| class | McMd::BlockRadiusGyration |
| Radius of gyration of different blocks in a molecule. More... | |
| class | McMd::BondLengthDist |
| BondLengthDist evaluates the distribution function of the lengths of the bonds. More... | |
| class | McMd::BoundaryAverage |
| Average of boundary lengths and volume of simulation cell. More... | |
| class | McMd::ComMSD |
| Molecular center of mass mean squared displacement. More... | |
| class | McMd::ConfigWriter |
| Periodically dump system configuration to a new file. More... | |
| class | McMd::IntraBondStressAutoCorr< SystemType > |
| Autocorrelation for bond stress of a molecule. More... | |
| class | McMd::IntraBondTensorAutoCorr< SystemType > |
| Autocorrelation for bond stress of a molecule. More... | |
| class | McMd::IntraPairAutoCorr |
| Autocorrelation for vector separation of any two monomers on a molecule. More... | |
| class | McMd::IntraStructureFactor |
| Intramolecular contribution to the structure factor S(k) More... | |
| class | McMd::IntraStructureFactorGrid |
| IntraStructureFactorGrid evaluates structure factors in Fourier space. More... | |
| class | McMd::LinearRouseAutoCorr |
| Autocorrelation for Rouse mode coefficients of a linear molecule. More... | |
| class | McMd::PressureAverage< SystemType > |
| PressureAverage evaluates average pressure. More... | |
| class | McMd::RadiusGyration |
| Radius of gyration of a molecule. More... | |
| class | McMd::RDF |
| RDF evaluates the atomic radial distribution function. More... | |
| class | McMd::RingRouseAutoCorr |
| Autocorrelation for Rouse mode coefficients of a ring molecule. More... | |
| class | McMd::StressAutoCorr< SystemType > |
| Compute stress autocorrelation for an isotropic system. More... | |
| class | McMd::StressTensorAverage< SystemType > |
| Periodically write (tensor) StressTensor to file. More... | |
| class | McMd::StructureFactor |
| StructureFactor evaluates structure factors in Fourier space. More... | |
| class | McMd::StructureFactorGrid |
| StructureFactorGrid evaluates structure factors in Fourier space. More... | |
| class | McMd::StructureFactorP |
| StructureFactorP evaluates partial structure factors in Fourier space. More... | |
| class | McMd::StructureFactorPGrid |
| StructureFactorPGrid evaluates structure factors in Fourier space. More... | |
| class | McMd::SystemAnalyzerFactory |
| AnalyzerFactory for any System (for mc or md). More... | |
| class | McMd::VanHove |
| Evaluates the van Hove function S(k,t) for one or more wavevector k. More... | |
| class | McMd::SystemAnalyzer< SystemType > |
| Template for Analyzer associated with one System. More... | |
| class | McMd::LammpsDumpWriter |
| Periodically write snapshots to a lammps dump (i.e., trajectory) file. More... | |
| class | McMd::TrajectoryWriter |
| Periodically write snapshots to a lammps dump (i.e., trajectory) file. More... | |
| class | McMd::AverageAnalyzer< SystemType > |
| AverageAnalyzer averages of total potential energy. More... | |
1.8.11