ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Thermostat for isotropic NPT dynamics. More...
#include <thermostat.hpp>
Public Member Functions | |
void | recalc_prefactors (double kT, double piston, double time_step) |
Recalculate prefactors. | |
Public Member Functions inherited from BaseThermostat | |
void | rng_initialize (uint32_t const seed) |
Initialize or re-initialize the RNG counter with a seed. | |
void | rng_increment () |
Increment the RNG counter. | |
uint64_t | rng_counter () const |
Get current value of the RNG. | |
void | set_rng_counter (uint64_t value) |
bool | is_seed_required () const |
Is the RNG seed required. | |
uint32_t | rng_seed () const |
Static Public Member Functions | |
static double | sigma (double kT, double gamma, double time_step) |
Calculate the noise prefactor. | |
Public Attributes | |
Parameters | |
double | gamma0 = 0. |
Friction coefficient of the particles \( \gamma^0 \). | |
double | gammav = 0. |
Friction coefficient for the box \( \gamma^V \). | |
Prefactors | |
double | pref_rescale_0 = 0. |
Particle velocity rescaling at half the time step. | |
double | pref_noise_0 = 0. |
Particle velocity rescaling noise standard deviation. | |
double | pref_rescale_V = 0. |
Volume rescaling at half the time step. | |
double | pref_noise_V = 0. |
Volume rescaling noise standard deviation. | |
Thermostat for isotropic NPT dynamics.
Definition at line 271 of file core/thermostat.hpp.
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inline |
Recalculate prefactors.
Needs to be called every time the parameters are changed.
Definition at line 279 of file core/thermostat.hpp.
References gamma0, gammav, pref_noise_0, pref_noise_V, pref_rescale_0, pref_rescale_V, and sigma().
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inlinestatic |
Calculate the noise prefactor.
Evaluates the quantity \( \sqrt{2 k_B T \gamma dt / 2} / \sigma_\eta \) with \( \sigma_\eta \) the standard deviation of the random uniform process \( \eta(t) \).
Definition at line 292 of file core/thermostat.hpp.
Referenced by recalc_prefactors().
double IsotropicNptThermostat::gamma0 = 0. |
Friction coefficient of the particles \( \gamma^0 \).
Definition at line 301 of file core/thermostat.hpp.
Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().
double IsotropicNptThermostat::gammav = 0. |
Friction coefficient for the box \( \gamma^V \).
Definition at line 303 of file core/thermostat.hpp.
Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().
double IsotropicNptThermostat::pref_noise_0 = 0. |
Particle velocity rescaling noise standard deviation.
Stores \( \sqrt{k_B T \gamma^{0} dt} / \sigma_\eta \).
Definition at line 314 of file core/thermostat.hpp.
Referenced by friction_therm0_nptiso(), and recalc_prefactors().
double IsotropicNptThermostat::pref_noise_V = 0. |
Volume rescaling noise standard deviation.
Stores \( \sqrt{k_B T \gamma^{V} dt} / \sigma_\eta \).
Definition at line 322 of file core/thermostat.hpp.
Referenced by friction_thermV_nptiso(), and recalc_prefactors().
double IsotropicNptThermostat::pref_rescale_0 = 0. |
Particle velocity rescaling at half the time step.
Stores \( \gamma^{0}\cdot\frac{dt}{2} \).
Definition at line 310 of file core/thermostat.hpp.
Referenced by friction_therm0_nptiso(), and recalc_prefactors().
double IsotropicNptThermostat::pref_rescale_V = 0. |
Volume rescaling at half the time step.
Stores \( \frac{\gamma^{V}}{Q}\cdot\frac{dt}{2} \).
Definition at line 318 of file core/thermostat.hpp.
Referenced by friction_thermV_nptiso(), and recalc_prefactors().