RPMDIntegrator¶

class
OpenMM::
RPMDIntegrator
¶ This is an
Integrator
which simulates aSystem
using ring polymer molecular dynamics (RPMD). It simulates many copies of theSystem
, with successive copies connected by harmonic springs to form a ring. This allows certain quantum mechanical effects to be efficiently simulated.By default this
Integrator
applies a PILE thermostat to the system to simulate constant temperature dynamics. You can disable the thermostat by calling setApplyThermostat(false).Because this
Integrator
simulates many copies of theSystem
at once, it must be used differently from other Integrators. Instead of setting positions and velocities by calling methods of theContext
, you should use the corresponding methods of theIntegrator
to set them for specific copies of theSystem
. Similarly, you should retrieve state information for particular copies by callinggetState()
on theIntegrator
. Do not query theContext
for state information.You can optionally specify a set of “ring polymer contractions”, by which different force groups are evaluated on different numbers of copies, instead of computing every force on every copy. This can be much more efficient, since different forces may vary widely in how many times they must be evaluated to produce sufficient accuracy. For example, you might simulate a 32 copy ring polymer and evaluate bonded forces on every copy, but contract it down to only 6 copies for computing nonbonded interactions, and down to only a single copy (the centroid) for computing the reciprocal space part of PME.
Methods
RPMDIntegrator
Create a RPMDIntegrator
.RPMDIntegrator
Create a RPMDIntegrator
.getNumCopies
Get the number of copies of the system being simulated. getTemperature
Get the temperature of the heat bath (in Kelvin). setTemperature
Set the temperature of the heat bath (in Kelvin). getFriction
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps). setFriction
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps). getApplyThermostat
Get whether a thermostat is applied to the system. setApplyThermostat
Set whether a thermostat is applied to the system. getRandomNumberSeed
Get the random number seed. setRandomNumberSeed
Set the random number seed. getContractions
Get the ring polymer contractions to use for evaluating different force groups. setPositions
Set the positions of all particles in one copy of the system. setVelocities
Get the velocities of all particles in one copy of the system. getState
Get a State
object recording the current state information about one copy of the system.getTotalEnergy
Get the total energy of the ring polymer. step
Advance a simulation through time by taking a series of time steps. 
RPMDIntegrator
(int numCopies, double temperature, double frictionCoeff, double stepSize)¶ Create a
RPMDIntegrator()
.Parameters:  numCopies – the number of copies of the system that should be simulated
 temperature – the temperature of the heat bath (in Kelvin)
 frictionCoeff – the friction coefficient which couples the system to the heat bath (in inverse picoseconds)
 stepSize – the step size with which to integrator the system (in picoseconds)

RPMDIntegrator
(int numCopies, double temperature, double frictionCoeff, double stepSize, const std::map<int, int> &contractions)¶ Create a
RPMDIntegrator()
.Parameters:  numCopies – the number of copies of the system that should be simulated
 temperature – the temperature of the heat bath (in Kelvin)
 frictionCoeff – the friction coefficient which couples the system to the heat bath (in inverse picoseconds)
 stepSize – the step size with which to integrator the system (in picoseconds)
 contractions – the ring polymer contractions to use for evaluating different force groups. Each key in the map is the index of a force group, and the corresponding value is the number of copies to evaluate that force group on. If no entry is provided for a force group (the default), it is evaluated independently on every copy.

int
getNumCopies
() const¶ Get the number of copies of the system being simulated.

double
getTemperature
() const¶ Get the temperature of the heat bath (in Kelvin).
Returns: the temperature of the heat bath, measured in Kelvin

void
setTemperature
(double temp)¶ Set the temperature of the heat bath (in Kelvin).
Parameters:  temp – the temperature of the heat bath, measured in Kelvin

double
getFriction
() const¶ Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
Returns: the friction coefficient, measured in 1/ps

void
setFriction
(double coeff)¶ Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
Parameters:  coeff – the friction coefficient, measured in 1/ps

bool
getApplyThermostat
() const¶ Get whether a thermostat is applied to the system.

void
setApplyThermostat
(bool apply)¶ Set whether a thermostat is applied to the system.

int
getRandomNumberSeed
() const¶ Get the random number seed. See
setRandomNumberSeed()
for details.

void
setRandomNumberSeed
(int seed)¶ 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.If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a
Context
is created from thisForce
. This is done to ensure that eachContext
receives unique random seeds without you needing to set them explicitly.

const std::map<int, int> &
getContractions
() const¶ Get the ring polymer contractions to use for evaluating different force groups. Each key in the map is the index of a force group, and the corresponding value is the number of copies to evaluate that force group on. If no entry is provided for a force group, it is evaluated independently on every copy.

void
setPositions
(int copy, const std::vector<Vec3> &positions)¶ Set the positions of all particles in one copy of the system.
Parameters:  copy – the index of the copy for which to set positions
 positions – the positions of all particles in the system

void
setVelocities
(int copy, const std::vector<Vec3> &velocities)¶ Get the velocities of all particles in one copy of the system.
Parameters:  copy – the index of the copy for which to set velocities
 velocities – the velocities of all particles in the system

State
getState
(int copy, int types, bool enforcePeriodicBox = false, int groups = 0xFFFFFFFF)¶ Get a
State
object recording the current state information about one copy of the system.Parameters:  copy – the index of the copy for which to retrieve state information
 types – the set of data types which should be stored in the
State
object. This should be a union of DataType values, e.g. (State::Positions  State::Velocities).  enforcePeriodicBox – if false, the position of each particle will be whatever position is stored by the integrator, regardless of periodic boundary conditions. If true, particle positions will be translated so the center of every molecule lies in the same periodic box.
 groups – a set of bit flags for which force groups to include when computing forces and energies. Group i will be included if (groups&(1<<i)) != 0. The default value includes all groups.

double
getTotalEnergy
()¶ Get the total energy of the ring polymer. This includes the potential and kinetic energies of all copies, plus the potential energy of the harmonic springs that link copies together.

void
step
(int steps)¶ Advance a simulation through time by taking a series of time steps.
Parameters:  steps – the number of time steps to take
