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OpenMD::LangevinPiston Class Reference
Constant pressure and temperature integrator. More...
#include <LangevinPiston.hpp>
Inheritance diagram for OpenMD::LangevinPiston:
Public Member Functions | |
| LangevinPiston (SimInfo *info) | |
| Public Member Functions inherited from OpenMD::NPT | |
| NPT (SimInfo *info) | |
| int | getMaxIterationNumber () |
| void | setMaxIterationNumber (int maxIter) |
| RealType | getTauThermostat () |
| void | setTauThermostat (RealType tt) |
| RealType | getTauBarostat () |
| void | setTauBarostat (RealType tb) |
| RealType | getTargetTemp () |
| void | setTargetTemp (RealType tt) |
| RealType | getTargetPressure () |
| void | setTargetPressure (RealType tp) |
| RealType | getChiTolerance () |
| void | setChiTolerance (RealType tol) |
| RealType | getEtaTolerance () |
| void | setEtaTolerance (RealType tol) |
| Public Member Functions inherited from OpenMD::Integrator | |
| virtual | ~Integrator () |
| Default Destructor. | |
| void | integrate () |
| void | updateSizes () |
| void | setVelocitizer (std::unique_ptr< Velocitizer > velocitizer) |
| void | setFluctuatingChargePropagator (FluctuatingChargePropagator *prop) |
| void | setRotationAlgorithm (RotationAlgorithm *algo) |
| void | setRNEMD (std::unique_ptr< RNEMD::RNEMD > rnemd) |
Additional Inherited Members | |
| Protected Member Functions inherited from OpenMD::NPT | |
| virtual void | step () |
| Computes an integration step from t to t+dt. | |
| virtual void | doUpdateSizes () |
| virtual void | resetIntegrator () |
| virtual void | resetEta () |
| Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator | |
| VelocityVerletIntegrator (SimInfo *info) | |
| Protected Member Functions inherited from OpenMD::Integrator | |
| Integrator (SimInfo *info) | |
| virtual void | initialize () |
| virtual void | preStep () |
| virtual void | calcForce () |
| virtual void | postStep () |
| virtual void | finalize () |
| void | saveConservedQuantity () |
| Protected Attributes inherited from OpenMD::NPT | |
| RealType | NkBT |
| RealType | fkBT |
| RealType | tt2 |
| RealType | tb2 |
| RealType | instaTemp |
| RealType | instaPress |
| RealType | instaVol |
| RealType | targetTemp |
| RealType | targetPressure |
| RealType | tauThermostat |
| RealType | tauBarostat |
| std::vector< Vector3d > | oldPos |
| std::vector< Vector3d > | oldVel |
| std::vector< Vector3d > | oldJi |
| RealType | etaTolerance |
| pair< RealType, RealType > | thermostat |
| Mat3x3d | press |
| int | maxIterNum_ |
| Protected Attributes inherited from OpenMD::Integrator | |
| RealType | dt |
| RealType | dt2 |
| RealType | runTime |
| RealType | sampleTime |
| RealType | statusTime |
| RealType | thermalTime |
| RealType | resetTime |
| RealType | RNEMD_exchangeTime |
| RealType | currSample |
| RealType | currStatus |
| RealType | currThermal |
| RealType | currReset |
| RealType | currRNEMD |
| SimInfo * | info_ {nullptr} |
| Globals * | simParams {nullptr} |
| ForceManager * | forceMan_ {nullptr} |
| RotationAlgorithm * | rotAlgo_ {nullptr} |
| FluctuatingChargePropagator * | flucQ_ {nullptr} |
| Rattle * | rattle_ {nullptr} |
| std::unique_ptr< Velocitizer > | velocitizer_ {nullptr} |
| std::unique_ptr< RNEMD::RNEMD > | rnemd_ {nullptr} |
| bool | needPotential {false} |
| bool | needVirial {false} |
| bool | needReset {false} |
| bool | needVelocityScaling {false} |
| bool | useRNEMD {false} |
| RealType | targetScalingTemp |
| Stats * | stats {nullptr} |
| DumpWriter * | dumpWriter {nullptr} |
| StatWriter * | statWriter {nullptr} |
| Thermo | thermo |
| Snapshot * | snap {nullptr} |
| ProgressBarPtr | progressBar {nullptr} |
| const RealType | dtEps = 1.0e-4 |
Detailed Description
Constant pressure and temperature integrator.
The Langevin Piston Nosé-Hoover method in OpenMD combines the Nosé-Hoover constant pressure method as described in G.J. Martyna, D.J. Tobias and M.L. Klein, "Constant pressure molecular dynamics algorithms", J. Chem. Phys. 101, 4177 (1994); https://doi.org/10.1063/1.467468 , with piston fluctuation control implemented using Langevin dynamics as in S.E. Feller, Y. Zhang, R.W. Pastor and B.R. Brooks, "Constant pressure molecular dynamics simulation: The Langevin piston method", J. Chem. Phys. 103, 4613 (1995); https://doi.org/10.1063/1.470648
Definition at line 73 of file LangevinPiston.hpp.
Constructor & Destructor Documentation
◆ LangevinPiston()
| OpenMD::LangevinPiston::LangevinPiston | ( | SimInfo * | info | ) |
Definition at line 66 of file LangevinPiston.cpp.
The documentation for this class was generated from the following files:
- integrators/LangevinPiston.hpp
- integrators/LangevinPiston.cpp
