CustomNonbondedForce¶

class OpenMM::CustomNonbondedForce

This class implements nonbonded interactions between particles. Unlike NonbondedForce, the functional form of the interaction is completely customizable, and may involve arbitrary algebraic expressions and tabulated functions. It may depend on the distance between particles, as well as on arbitrary global and per-particle parameters. It also optionally supports periodic boundary conditions and cutoffs for long range interactions.

To use this class, create a CustomNonbondedForce object, passing an algebraic expression to the constructor that defines the interaction energy between each pair of particles. The expression may depend on r, the distance between the particles, as well as on any parameters you choose. Then call addPerParticleParameter() to define per-particle parameters, and addGlobalParameter() to define global parameters. The values of per-particle parameters are specified as part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().

Next, call addParticle() once for each particle in the System to set the values of its per-particle parameters. The number of particles for which you set parameters must be exactly equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context. After a particle has been added, you can modify its parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext(). CustomNonbondedForce also lets you specify “exclusions”, particular pairs of particles whose interactions should be omitted from force and energy calculations. This is most often used for particles that are bonded to each other.

As an example, the following code creates a CustomNonbondedForce that implements a 12-6 Lennard-Jones potential:

CustomNonbondedForce* force = new CustomNonbondedForce("4*epsilon*((sigma/r)^12-(sigma/r)^6); sigma=0.5*(sigma1+sigma2); epsilon=sqrt(epsilon1*epsilon2)");


This force depends on two parameters: sigma and epsilon. The following code defines these as per-particle parameters:

force->addPerParticleParameter("sigma");


The expression CustomNonbondedForce can operate in two modes. By default, it computes the interaction of every particle in the System with every other particle. Alternatively, you can restrict it to only a subset of particle pairs. To do this, specify one or more “interaction groups”. An interaction group consists of two sets of particles that should interact with each other. Every particle in the first set interacts with every particle in the second set. For example, you might use this feature to compute a solute-solvent interaction energy, while omitting all interactions between two solute atoms or two solvent atoms.

To create an interaction group, call addInteractionGroup(). You may add as many interaction groups as you want. Be aware of the following:

• Exclusions are still taken into account, so the interactions between excluded pairs are omitted.
• Likewise, a particle will never interact with itself, even if it appears in both sets of an interaction group.
• If a particle pair appears in two different interaction groups, its interaction will be computed twice. This is sometimes useful, but be aware of it so you do not accidentally create unwanted duplicate interactions.
• If you do not add any interaction groups to a CustomNonbondedForce, it operates in the default mode where every particle interacts with every other particle.

When using a cutoff, by default the interaction is sharply truncated at the cutoff distance. Optionally you can instead use a switching function to make the interaction smoothly go to zero over a finite distance range. To enable this, call setUseSwitchingFunction(). You must also call setSwitchingDistance() to specify the distance at which the interaction should begin to decrease. The switching distance must be less than the cutoff distance. Of course, you could also incorporate the switching function directly into your energy expression, but there are several advantages to keeping it separate. It makes your energy expression simpler to write and understand. It allows you to use the same energy expression with or without a cutoff. Also, when using a long range correction (see below), separating out the switching function allows the correction to be calculated more accurately.

Another optional feature of this class is to add a contribution to the energy which approximates the effect of all interactions beyond the cutoff in a periodic system. When running a simulation at constant pressure, this can improve the quality of the result. Call setUseLongRangeCorrection() to enable it.

Computing the long range correction takes negligible work in each time step, but it does require an expensive precomputation at the start of the simulation. Furthermore, that precomputation must be repeated every time a global parameter changes (or when you modify per-particle parameters by calling updateParametersInContext()). This means that if parameters change frequently, the long range correction can be very slow. For this reason, it is disabled by default.

This class also has the ability to compute derivatives of the potential energy with respect to global parameters. Call addEnergyParameterDerivative() to request that the derivative with respect to a particular parameter be computed. You can then query its value in a Context by calling getState() on it.

Expressions may involve the operators + (add), - (subtract), * (multiply), / (divide), and ^ (power), and the following functions: sqrt, exp, log, sin, cos, sec, csc, tan, cot, asin, acos, atan, sinh, cosh, tanh, erf, erfc, min, max, abs, floor, ceil, step, delta, select. All trigonometric functions are defined in radians, and log is the natural logarithm. step(x) = 0 if x is less than 0, 1 otherwise. delta(x) = 1 if x is 0, 0 otherwise. select(x,y,z) = z if x = 0, y otherwise. The names of per-particle parameters have the suffix “1” or “2” appended to them to indicate the values for the two interacting particles. As seen in the above example, the expression may also involve intermediate quantities that are defined following the main expression, using ”;” as a separator.

In addition, you can call addTabulatedFunction() to define a new function based on tabulated values. You specify the function by creating a TabulatedFunction object. That function can then appear in the expression.

Methods

 CustomNonbondedForce Create a CustomNonbondedForce. CustomNonbondedForce ~CustomNonbondedForce getNumParticles Get the number of particles for which force field parameters have been defined. getNumExclusions Get the number of particle pairs whose interactions should be excluded. getNumPerParticleParameters Get the number of per-particle parameters that the interaction depends on. getNumGlobalParameters Get the number of global parameters that the interaction depends on. getNumTabulatedFunctions Get the number of tabulated functions that have been defined. getNumFunctions Get the number of tabulated functions that have been defined. getNumInteractionGroups Get the number of interaction groups that have been defined. getNumEnergyParameterDerivatives Get the number of global parameters with respect to which the derivative of the energy should be computed. getEnergyFunction Get the algebraic expression that gives the interaction energy between two particles setEnergyFunction Set the algebraic expression that gives the interaction energy between two particles getNonbondedMethod Get the method used for handling long range nonbonded interactions. setNonbondedMethod Set the method used for handling long range nonbonded interactions. getCutoffDistance Get the cutoff distance (in nm) being used for nonbonded interactions. setCutoffDistance Set the cutoff distance (in nm) being used for nonbonded interactions. getUseSwitchingFunction Get whether a switching function is applied to the interaction. setUseSwitchingFunction Set whether a switching function is applied to the interaction. getSwitchingDistance Get the distance at which the switching function begins to reduce the interaction. setSwitchingDistance Set the distance at which the switching function begins to reduce the interaction. getUseLongRangeCorrection Get whether to add a correction to the energy to compensate for the cutoff and switching function. setUseLongRangeCorrection Set whether to add a correction to the energy to compensate for the cutoff and switching function. addPerParticleParameter Add a new per-particle parameter that the interaction may depend on. getPerParticleParameterName Get the name of a per-particle parameter. setPerParticleParameterName Set the name of a per-particle parameter. addGlobalParameter Add a new global parameter that the interaction may depend on. getGlobalParameterName Get the name of a global parameter. setGlobalParameterName Set the name of a global parameter. getGlobalParameterDefaultValue Get the default value of a global parameter. setGlobalParameterDefaultValue Set the default value of a global parameter. addEnergyParameterDerivative Request that this Force compute the derivative of its energy with respect to a global parameter. getEnergyParameterDerivativeName Get the name of a global parameter with respect to which this Force should compute the derivative of the energy. addParticle Add the nonbonded force parameters for a particle. getParticleParameters Get the nonbonded force parameters for a particle. setParticleParameters Set the nonbonded force parameters for a particle. addExclusion Add a particle pair to the list of interactions that should be excluded. getExclusionParticles Get the particles in a pair whose interaction should be excluded. setExclusionParticles Set the particles in a pair whose interaction should be excluded. createExclusionsFromBonds Identify exclusions based on the molecular topology. addTabulatedFunction Add a tabulated function that may appear in the energy expression. getTabulatedFunction Get a const reference to a tabulated function that may appear in the energy expression. getTabulatedFunction Get a reference to a tabulated function that may appear in the energy expression. getTabulatedFunctionName Get the name of a tabulated function that may appear in the energy expression. addFunction Add a tabulated function that may appear in the energy expression. getFunctionParameters Get the parameters for a tabulated function that may appear in the energy expression. setFunctionParameters Set the parameters for a tabulated function that may appear in the energy expression. addInteractionGroup Add an interaction group. getInteractionGroupParameters Get the parameters for an interaction group. setInteractionGroupParameters Set the parameters for an interaction group. updateParametersInContext Update the per-particle parameters in a Context to match those stored in this Force object. usesPeriodicBoundaryConditions Returns whether or not this force makes use of periodic boundary conditions.

Enum: NonbondedMethod

 NoCutoff No cutoff is applied to nonbonded interactions. The full set of N^2 interactions is computed exactly. This necessarily means that periodic boundary conditions cannot be used. This is the default. CutoffNonPeriodic Interactions beyond the cutoff distance are ignored. CutoffPeriodic Periodic boundary conditions are used, so that each particle interacts only with the nearest periodic copy of each other particle. Interactions beyond the cutoff distance are ignored.
CustomNonbondedForce(const std::string &energy)

Create a CustomNonbondedForce().

• energy – an algebraic expression giving the interaction energy between two particles as a function of r, the distance between them, as well as any global and per-particle parameters
CustomNonbondedForce(const CustomNonbondedForce &rhs)
~CustomNonbondedForce()
int getNumParticles() const

Get the number of particles for which force field parameters have been defined.

int getNumExclusions() const

Get the number of particle pairs whose interactions should be excluded.

int getNumPerParticleParameters() const

Get the number of per-particle parameters that the interaction depends on.

int getNumGlobalParameters() const

Get the number of global parameters that the interaction depends on.

int getNumTabulatedFunctions() const

Get the number of tabulated functions that have been defined.

int getNumFunctions() const

Get the number of tabulated functions that have been defined.

Deprecated

This method exists only for backward compatibility. Use getNumTabulatedFunctions() instead.

int getNumInteractionGroups() const

Get the number of interaction groups that have been defined.

int getNumEnergyParameterDerivatives() const

Get the number of global parameters with respect to which the derivative of the energy should be computed.

const std::string &getEnergyFunction() const

Get the algebraic expression that gives the interaction energy between two particles

void setEnergyFunction(const std::string &energy)

Set the algebraic expression that gives the interaction energy between two particles

NonbondedMethod getNonbondedMethod() const

Get the method used for handling long range nonbonded interactions.

void setNonbondedMethod(NonbondedMethod method)

Set the method used for handling long range nonbonded interactions.

double getCutoffDistance() const

Get the cutoff distance (in nm) being used for nonbonded interactions. If the NonbondedMethod in use is NoCutoff, this value will have no effect.

Returns: the cutoff distance, measured in nm
void setCutoffDistance(double distance)

Set the cutoff distance (in nm) being used for nonbonded interactions. If the NonbondedMethod in use is NoCutoff, this value will have no effect.

• distance – the cutoff distance, measured in nm
bool getUseSwitchingFunction() const

Get whether a switching function is applied to the interaction. If the nonbonded method is set to NoCutoff, this option is ignored.

void setUseSwitchingFunction(bool use)

Set whether a switching function is applied to the interaction. If the nonbonded method is set to NoCutoff, this option is ignored.

double getSwitchingDistance() const

Get the distance at which the switching function begins to reduce the interaction. This must be less than the cutoff distance.

void setSwitchingDistance(double distance)

Set the distance at which the switching function begins to reduce the interaction. This must be less than the cutoff distance.

bool getUseLongRangeCorrection() const

Get whether to add a correction to the energy to compensate for the cutoff and switching function. This has no effect if periodic boundary conditions are not used.

void setUseLongRangeCorrection(bool use)

Set whether to add a correction to the energy to compensate for the cutoff and switching function. This has no effect if periodic boundary conditions are not used.

int addPerParticleParameter(const std::string &name)

Add a new per-particle parameter that the interaction may depend on.

• name – the name of the parameter
Returns: the index of the parameter that was added
const std::string &getPerParticleParameterName(int index) const

Get the name of a per-particle parameter.

• index – the index of the parameter for which to get the name
Returns: the parameter name
void setPerParticleParameterName(int index, const std::string &name)

Set the name of a per-particle parameter.

• index – the index of the parameter for which to set the name
• name – the name of the parameter
int addGlobalParameter(const std::string &name, double defaultValue)

Add a new global parameter that the interaction may depend on. The default value provided to this method is the initial value of the parameter in newly created Contexts. You can change the value at any time by calling setParameter() on the Context.

• name – the name of the parameter
• defaultValue – the default value of the parameter
Returns: the index of the parameter that was added
const std::string &getGlobalParameterName(int index) const

Get the name of a global parameter.

• index – the index of the parameter for which to get the name
Returns: the parameter name
void setGlobalParameterName(int index, const std::string &name)

Set the name of a global parameter.

• index – the index of the parameter for which to set the name
• name – the name of the parameter
double getGlobalParameterDefaultValue(int index) const

Get the default value of a global parameter.

• index – the index of the parameter for which to get the default value
Returns: the parameter default value
void setGlobalParameterDefaultValue(int index, double defaultValue)

Set the default value of a global parameter.

• index – the index of the parameter for which to set the default value
• defaultValue – the default value of the parameter
void addEnergyParameterDerivative(const std::string &name)

Request that this Force compute the derivative of its energy with respect to a global parameter. The parameter must have already been added with addGlobalParameter().

• name – the name of the parameter
const std::string &getEnergyParameterDerivativeName(int index) const

Get the name of a global parameter with respect to which this Force should compute the derivative of the energy.

Returns: the parameter name
int addParticle(const std::vector<double> &parameters = std::vector< double >())

Add the nonbonded force parameters for a particle. This should be called once for each particle in the System. When it is called for the i’th time, it specifies the parameters for the i’th particle.

• parameters – the list of parameters for the new particle
Returns: the index of the particle that was added
void getParticleParameters(int index, std::vector<double> &parameters) const

Get the nonbonded force parameters for a particle.

• index – the index of the particle for which to get parameters
• parameters – [out] the list of parameters for the specified particle
void setParticleParameters(int index, const std::vector<double> &parameters)

Set the nonbonded force parameters for a particle.

• index – the index of the particle for which to set parameters
• parameters – the list of parameters for the specified particle
int addExclusion(int particle1, int particle2)

Add a particle pair to the list of interactions that should be excluded.

In many cases, you can use createExclusionsFromBonds() rather than adding each exclusion explicitly.

• particle1 – the index of the first particle in the pair
• particle2 – the index of the second particle in the pair
Returns: the index of the exclusion that was added
void getExclusionParticles(int index, int &particle1, int &particle2) const

Get the particles in a pair whose interaction should be excluded.

• index – the index of the exclusion for which to get particle indices
• particle1 – [out] the index of the first particle in the pair
• particle2 – [out] the index of the second particle in the pair
void setExclusionParticles(int index, int particle1, int particle2)

Set the particles in a pair whose interaction should be excluded.

• index – the index of the exclusion for which to set particle indices
• particle1 – the index of the first particle in the pair
• particle2 – the index of the second particle in the pair
void createExclusionsFromBonds(const std::vector<std::pair<int, int>> &bonds, int bondCutoff)

Identify exclusions based on the molecular topology. Particles which are separated by up to a specified number of bonds are added as exclusions.

• bonds – the set of bonds based on which to construct exclusions. Each element specifies the indices of two particles that are bonded to each other.
• bondCutoff – pairs of particles that are separated by this many bonds or fewer are added to the list of exclusions
int addTabulatedFunction(const std::string &name, TabulatedFunction *function)

Add a tabulated function that may appear in the energy expression.

Returns: the index of the function that was added
const TabulatedFunction &getTabulatedFunction(int index) const

Get a const reference to a tabulated function that may appear in the energy expression.

• index – the index of the function to get
Returns: the TabulatedFunction object defining the function
TabulatedFunction &getTabulatedFunction(int index)

Get a reference to a tabulated function that may appear in the energy expression.

• index – the index of the function to get
Returns: the TabulatedFunction object defining the function
const std::string &getTabulatedFunctionName(int index) const

Get the name of a tabulated function that may appear in the energy expression.

• index – the index of the function to get
Returns: the name of the function as it appears in expressions
int addFunction(const std::string &name, const std::vector<double> &values, double min, double max)

Add a tabulated function that may appear in the energy expression.

Deprecated

This method exists only for backward compatibility. Use addTabulatedFunction() instead.

void getFunctionParameters(int index, std::string &name, std::vector<double> &values, double &min, double &max) const

Get the parameters for a tabulated function that may appear in the energy expression.

Deprecated

This method exists only for backward compatibility. Use getTabulatedFunctionParameters() instead. If the specified function is not a Continuous1DFunction, this throws an exception.

void setFunctionParameters(int index, const std::string &name, const std::vector<double> &values, double min, double max)

Set the parameters for a tabulated function that may appear in the energy expression.

Deprecated

This method exists only for backward compatibility. Use setTabulatedFunctionParameters() instead. If the specified function is not a Continuous1DFunction, this throws an exception.

int addInteractionGroup(const std::set<int> &set1, const std::set<int> &set2)

Add an interaction group. An interaction will be computed between every particle in set1 and every particle in set2.

• set1 – the first set of particles forming the interaction group
• set2 – the second set of particles forming the interaction group
Returns: the index of the interaction group that was added
void getInteractionGroupParameters(int index, std::set<int> &set1, std::set<int> &set2) const

Get the parameters for an interaction group.

• index – the index of the interaction group for which to get parameters
• set1 – [out] the first set of particles forming the interaction group
• set2 – [out] the second set of particles forming the interaction group
void setInteractionGroupParameters(int index, const std::set<int> &set1, const std::set<int> &set2)

Set the parameters for an interaction group.

• index – the index of the interaction group for which to set parameters
• set1 – the first set of particles forming the interaction group
• set2 – the second set of particles forming the interaction group
void updateParametersInContext(Context &context)

Update the per-particle parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setParticleParameters() to modify this object’s parameters, then call updateParametersInContext() to copy them over to the Context.

This method has several limitations. The only information it updates is the values of per-particle parameters. All other aspects of the Force (the energy function, nonbonded method, cutoff distance, etc.) are unaffected and can only be changed by reinitializing the Context. Also, this method cannot be used to add new particles, only to change the parameters of existing ones.

bool usesPeriodicBoundaryConditions() const

Returns whether or not this force makes use of periodic boundary conditions.

Returns: true if force uses PBC and false otherwise