OpenMM

This Integrator simulates systems that include Drude particles. More...
#include <DrudeLangevinIntegrator.h>
Public Member Functions  
DrudeLangevinIntegrator (double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize)  
Create a DrudeLangevinIntegrator. More...  
double  getTemperature () const 
Get the temperature of the main heat bath (in Kelvin). More...  
void  setTemperature (double temp) 
Set the temperature of the main heat bath (in Kelvin). More...  
double  getFriction () const 
Get the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps). More...  
void  setFriction (double coeff) 
Set the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps). More...  
double  getDrudeTemperature () const 
Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin). More...  
void  setDrudeTemperature (double temp) 
Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin). More...  
double  getDrudeFriction () const 
Get the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps). More...  
void  setDrudeFriction (double coeff) 
Set the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps). More...  
int  getRandomNumberSeed () const 
Get the random number seed. More...  
void  setRandomNumberSeed (int seed) 
Set the random number seed. More...  
void  step (int steps) 
Advance a simulation through time by taking a series of time steps. More...  
Public Member Functions inherited from Integrator  
Integrator ()  
virtual  ~Integrator () 
double  getStepSize () const 
Get the size of each time step, in picoseconds. More...  
void  setStepSize (double size) 
Set the size of each time step, in picoseconds. More...  
double  getConstraintTolerance () const 
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance. More...  
void  setConstraintTolerance (double tol) 
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance. More...  
Protected Member Functions  
void  initialize (ContextImpl &context) 
This will be called by the Context when it is created. More...  
void  cleanup () 
This will be called by the Context when it is destroyed to let the Integrator do any necessary cleanup. More...  
void  stateChanged (State::DataType changed) 
When the user modifies the state, we need to mark that the forces need to be recalculated. More...  
std::vector< std::string >  getKernelNames () 
Get the names of all Kernels used by this Integrator. More...  
double  computeKineticEnergy () 
Compute the kinetic energy of the system at the current time. More...  
Additional Inherited Members  
Protected Attributes inherited from Integrator  
ContextImpl *  context 
Context *  owner 
This Integrator simulates systems that include Drude particles.
It applies two different Langevin thermostats to different parts of the system. The first is applied to ordinary particles (ones that are not part of a Drude particle pair), as well as to the center of mass of each Drude particle pair. A second thermostat, typically with a much lower temperature, is applied to the relative internal displacement of each pair.
This Integrator requires the System to include a DrudeForce, which it uses to identify the Drude particles.
DrudeLangevinIntegrator  (  double  temperature, 
double  frictionCoeff,  
double  drudeTemperature,  
double  drudeFrictionCoeff,  
double  stepSize  
) 
Create a DrudeLangevinIntegrator.
temperature  the temperature of the main heat bath (in Kelvin) 
frictionCoeff  the friction coefficient which couples the system to the main heat bath (in inverse picoseconds) 
drudeTemperature  the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin) 
drudeFrictionCoeff  the friction coefficient which couples the system to the heat bath applied to internal coordinates of Drude particles (in inverse picoseconds) 
stepSize  the step size with which to integrator the system (in picoseconds) 

protectedvirtual 
This will be called by the Context when it is destroyed to let the Integrator do any necessary cleanup.
It will also get called again if the application calls reinitialize() on the Context.
Reimplemented from Integrator.

protectedvirtual 
Compute the kinetic energy of the system at the current time.
Implements Integrator.

inline 
Get the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).

inline 
Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).

inline 
Get the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps).

protectedvirtual 
Get the names of all Kernels used by this Integrator.
Implements Integrator.

inline 
Get the random number seed.
See setRandomNumberSeed() for details.

inline 
Get the temperature of the main heat bath (in Kelvin).

protectedvirtual 
This will be called by the Context when it is created.
It informs the Integrator of what context it will be integrating, and gives it a chance to do any necessary initialization. It will also get called again if the application calls reinitialize() on the Context.
Implements Integrator.

inline 
Set the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).
coeff  the friction coefficient, measured in 1/ps 

inline 
Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
temp  the temperature of the heat bath, measured in Kelvin 

inline 
Set the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps).
coeff  the friction coefficient, measured in 1/ps 

inline 
Set the random number seed.
The precise meaning of this parameter is undefined, and is left up to each Platform to interpret in an appropriate way. It is guaranteed that if two simulations are run with different random number seeds, the sequence of random forces will be different. On the other hand, no guarantees are made about the behavior of simulations that use the same seed. In particular, Platforms are permitted to use nondeterministic algorithms which produce different results on successive runs, even if those runs were initialized identically.

inline 
Set the temperature of the main heat bath (in Kelvin).
temp  the temperature of the heat bath, measured in Kelvin 

protectedvirtual 
When the user modifies the state, we need to mark that the forces need to be recalculated.
Reimplemented from Integrator.

virtual 
Advance a simulation through time by taking a series of time steps.
steps  the number of time steps to take 
Implements Integrator.