LocalEnergyMinimizer works with virtual sites

olla/include/openmm/kernels.h

@@ -208,6 +208,30 @@ public:
     virtual void apply(ContextImpl& context, double tol) = 0;
 };
 
+/**
+ * This kernel recomputes the positions of virtual sites.
+ */
+class VirtualSitesKernel : public KernelImpl {
+public:
+    static std::string Name() {
+        return "VirtualSites";
+    }
+    VirtualSitesKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    virtual void initialize(const System& system) = 0;
+    /**
+     * Compute the virtual site locations.
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    virtual void computePositions(ContextImpl& context) = 0;
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

openmmapi/include/openmm/Context.h

@@ -171,11 +171,19 @@ public:
      */
     void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
     /**
-     * Update the positions of particles so that all distance constraints are satisfied.
+     * Update the positions of particles so that all distance constraints are satisfied.  This also recomputes
+     * the locations of all virtual sites.
      *
      * @param tol    the distance tolerance within which constraints must be satisfied.
      */
     void applyConstraints(double tol);
+    /**
+     * Recompute the locations of all virtual sites.  There is rarely a reason to call
+     * this, since virtual sites are also updated by applyConstraints().  This is only
+     * for the rare situations when you want to enforce virtual sites but <i>not</i>
+     * constraints.
+     */
+    void computeVirtualSites();
     /**
      * When a Context is created, it may cache information about the System being simulated
      * and the Force objects contained in it.  This means that, if the System or Forces are then

openmmapi/include/openmm/internal/ContextImpl.h

@@ -162,11 +162,19 @@ public:
      */
     void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
     /**
-     * Update the positions of particles so that all distance constraints are satisfied.
+     * Update the positions of particles so that all distance constraints are satisfied.  This also recomputes
+     * the locations of all virtual sites.
      *
      * @param tol    the distance tolerance within which constraints must be satisfied.
      */
     void applyConstraints(double tol);
+    /**
+     * Recompute the locations of all virtual sites.  There is rarely a reason to call
+     * this, since virtual sites are also updated by applyConstraints().  This is only
+     * for the rare situations when you want to enforce virtual sites but <i>not</i>
+     * constraints.
+     */
+    void computeVirtualSites();
     /**
      * Recalculate all of the forces in the system and/or the potential energy of the system (in kJ/mol).
      * After calling this, use getForces() to retrieve the forces that were calculated.
@@ -217,7 +225,7 @@ private:
     mutable std::vector<std::vector<int> > molecules;
     bool hasInitializedForces;
     Platform* platform;
-    Kernel initializeForcesKernel, kineticEnergyKernel, updateStateDataKernel, applyConstraintsKernel;
+    Kernel initializeForcesKernel, kineticEnergyKernel, updateStateDataKernel, applyConstraintsKernel, virtualSitesKernel;
     void* platformData;
 };
 

openmmapi/src/Context.cpp

@@ -166,6 +166,10 @@ void Context::applyConstraints(double tol) {
     impl->applyConstraints(tol);
 }
 
+void Context::computeVirtualSites() {
+    impl->computeVirtualSites();
+}
+
 void Context::reinitialize() {
     System& system = impl->getSystem();
     Integrator& integrator = impl->getIntegrator();

openmmapi/src/ContextImpl.cpp

@@ -105,6 +105,8 @@ ContextImpl::ContextImpl(Context& owner, System& system, Integrator& integrator,
     dynamic_cast<UpdateStateDataKernel&>(updateStateDataKernel.getImpl()).initialize(system);
     applyConstraintsKernel = platform->createKernel(ApplyConstraintsKernel::Name(), *this);
     dynamic_cast<ApplyConstraintsKernel&>(applyConstraintsKernel.getImpl()).initialize(system);
+    virtualSitesKernel = platform->createKernel(VirtualSitesKernel::Name(), *this);
+    dynamic_cast<VirtualSitesKernel&>(virtualSitesKernel.getImpl()).initialize(system);
     Vec3 periodicBoxVectors[3];
     system.getDefaultPeriodicBoxVectors(periodicBoxVectors[0], periodicBoxVectors[1], periodicBoxVectors[2]);
     dynamic_cast<UpdateStateDataKernel&>(updateStateDataKernel.getImpl()).setPeriodicBoxVectors(*this, periodicBoxVectors[0], periodicBoxVectors[1], periodicBoxVectors[2]);
@@ -185,6 +187,10 @@ void ContextImpl::applyConstraints(double tol) {
     dynamic_cast<ApplyConstraintsKernel&>(applyConstraintsKernel.getImpl()).apply(*this, tol);
 }
 
+void ContextImpl::computeVirtualSites() {
+    dynamic_cast<VirtualSitesKernel&>(virtualSitesKernel.getImpl()).computePositions(*this);
+}
+
 double ContextImpl::calcForcesAndEnergy(bool includeForces, bool includeEnergy) {
     CalcForcesAndEnergyKernel& kernel = dynamic_cast<CalcForcesAndEnergyKernel&>(initializeForcesKernel.getImpl());
     double energy = 0.0;

openmmapi/src/LocalEnergyMinimizer.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2011 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2012 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -59,13 +59,21 @@ static lbfgsfloatval_t evaluate(void *instance, const lbfgsfloatval_t *x, lbfgsf
     for (int i = 0; i < numParticles; i++)
         positions[i] = Vec3(x[3*i], x[3*i+1], x[3*i+2]);
     context.setPositions(positions);
+    context.computeVirtualSites();
     State state = context.getState(State::Forces | State::Energy);
     const vector<Vec3>& forces = state.getForces();
     for (int i = 0; i < numParticles; i++) {
+        if (system.isVirtualSite(i)) {
+            g[3*i] = 0.0;
+            g[3*i+1] = 0.0;
+            g[3*i+2] = 0.0;
+        }
+        else {
             g[3*i] = -forces[i][0];
             g[3*i+1] = -forces[i][1];
             g[3*i+2] = -forces[i][2];
         }
+    }
     double energy = state.getPotentialEnergy();
 
     // Add harmonic forces for any constraints.

platforms/cuda/src/CudaKernelFactory.cpp

@@ -39,6 +39,8 @@ OPENMMCUDA_EXPORT KernelImpl* CudaKernelFactory::createKernelImpl(std::string na
         return new CudaUpdateStateDataKernel(name, platform, data);
     if (name == ApplyConstraintsKernel::Name())
         return new CudaApplyConstraintsKernel(name, platform, data);
+    if (name == VirtualSitesKernel::Name())
+        return new CudaVirtualSitesKernel(name, platform);
     if (name == CalcHarmonicBondForceKernel::Name())
         return new CudaCalcHarmonicBondForceKernel(name, platform, data, context.getSystem());
     if (name == CalcCustomBondForceKernel::Name())

platforms/cuda/src/CudaKernels.cpp

@@ -185,6 +185,12 @@ void CudaApplyConstraintsKernel::apply(ContextImpl& context, double tol) {
     kApplyConstraints(data.gpu);
 }
 
+void CudaVirtualSitesKernel::initialize(const System& system) {
+}
+
+void CudaVirtualSitesKernel::computePositions(ContextImpl& context) {
+}
+
 class CudaCalcHarmonicBondForceKernel::ForceInfo : public CudaForceInfo {
 public:
     ForceInfo(const HarmonicBondForce& force) : force(force) {

platforms/cuda/src/CudaKernels.h

@@ -183,6 +183,27 @@ private:
     CudaPlatform::PlatformData& data;
 };
 
+/**
+ * This kernel recomputes the positions of virtual sites.
+ */
+class CudaVirtualSitesKernel : public VirtualSitesKernel {
+public:
+    CudaVirtualSitesKernel(std::string name, const Platform& platform) : VirtualSitesKernel(name, platform) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    void initialize(const System& system);
+    /**
+     * Compute the virtual site locations.
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    void computePositions(ContextImpl& context);
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

platforms/cuda/src/CudaPlatform.cpp

@@ -30,6 +30,7 @@
 #include "openmm/internal/ContextImpl.h"
 #include "kernels/gputypes.h"
 #include "openmm/Context.h"
+#include "openmm/OpenMMException.h"
 #include "openmm/System.h"
 #include <sstream>
 
@@ -48,6 +49,7 @@ CudaPlatform::CudaPlatform() {
     registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
     registerKernelFactory(UpdateStateDataKernel::Name(), factory);
     registerKernelFactory(ApplyConstraintsKernel::Name(), factory);
+    registerKernelFactory(VirtualSitesKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
     registerKernelFactory(CalcCustomBondForceKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);
@@ -93,6 +95,10 @@ void CudaPlatform::setPropertyValue(Context& context, const string& property, co
 }
 
 void CudaPlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
+    System& system = context.getSystem();
+    for (int i = 0; i < system.getNumParticles(); i++)
+        if (system.isVirtualSite(i))
+            throw OpenMMException("CudaPlatform does not support virtual sites");
     unsigned int device = 0;
     const string& devicePropValue = (properties.find(CudaDevice()) == properties.end() ?
             getPropertyDefaultValue(CudaDevice()) : properties.find(CudaDevice())->second);

platforms/opencl/src/OpenCLKernelFactory.cpp

@@ -70,6 +70,8 @@ KernelImpl* OpenCLKernelFactory::createKernelImpl(std::string name, const Platfo
         return new OpenCLUpdateStateDataKernel(name, platform, cl);
     if (name == ApplyConstraintsKernel::Name())
         return new OpenCLApplyConstraintsKernel(name, platform, cl);
+    if (name == VirtualSitesKernel::Name())
+        return new OpenCLVirtualSitesKernel(name, platform, cl);
     if (name == CalcHarmonicBondForceKernel::Name())
         return new OpenCLCalcHarmonicBondForceKernel(name, platform, cl, context.getSystem());
     if (name == CalcCustomBondForceKernel::Name())

platforms/opencl/src/OpenCLKernels.cpp

@@ -225,6 +225,13 @@ void OpenCLApplyConstraintsKernel::apply(ContextImpl& context, double tol) {
     cl.getIntegrationUtilities().computeVirtualSites();
 }
 
+void OpenCLVirtualSitesKernel::initialize(const System& system) {
+}
+
+void OpenCLVirtualSitesKernel::computePositions(ContextImpl& context) {
+    cl.getIntegrationUtilities().computeVirtualSites();
+}
+
 class OpenCLBondForceInfo : public OpenCLForceInfo {
 public:
     OpenCLBondForceInfo(int requiredBuffers, const HarmonicBondForce& force) : OpenCLForceInfo(requiredBuffers), force(force) {

platforms/opencl/src/OpenCLKernels.h

@@ -178,6 +178,29 @@ private:
     OpenCLContext& cl;
 };
 
+/**
+ * This kernel recomputes the positions of virtual sites.
+ */
+class OpenCLVirtualSitesKernel : public VirtualSitesKernel {
+public:
+    OpenCLVirtualSitesKernel(std::string name, const Platform& platform, OpenCLContext& cl) : VirtualSitesKernel(name, platform), cl(cl) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    void initialize(const System& system);
+    /**
+     * Compute the virtual site locations.
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    void computePositions(ContextImpl& context);
+private:
+    OpenCLContext& cl;
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

platforms/opencl/src/OpenCLPlatform.cpp

@@ -48,6 +48,7 @@ OpenCLPlatform::OpenCLPlatform() {
     registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
     registerKernelFactory(UpdateStateDataKernel::Name(), factory);
     registerKernelFactory(ApplyConstraintsKernel::Name(), factory);
+    registerKernelFactory(VirtualSitesKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
     registerKernelFactory(CalcCustomBondForceKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);

platforms/opencl/tests/TestOpenCLLocalEnergyMinimizer.cpp

@@ -37,6 +37,7 @@
 #include "openmm/LocalEnergyMinimizer.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/VerletIntegrator.h"
+#include "openmm/VirtualSite.h"
 #include "sfmt/SFMT.h"
 #include <iostream>
 #include <vector>
@@ -132,10 +133,77 @@ void testLargeSystem() {
     ASSERT(forceNorm < 3*tolerance);
 }
 
+void testVirtualSites() {
+    const int numMolecules = 50;
+    const int numParticles = numMolecules*3;
+    const double cutoff = 2.0;
+    const double boxSize = 5.0;
+    const double tolerance = 5;
+    System system;
+    system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
+    NonbondedForce* nonbonded = new NonbondedForce();
+    nonbonded->setCutoffDistance(cutoff);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
+    system.addForce(nonbonded);
+
+    // Create a cloud of molecules.
+
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    vector<Vec3> positions(numParticles);
+    for (int i = 0; i < numMolecules; i++) {
+        system.addParticle(1.0);
+        system.addParticle(1.0);
+        system.addParticle(0.0);
+        nonbonded->addParticle(-1.0, 0.2, 0.2);
+        nonbonded->addParticle(0.5, 0.2, 0.2);
+        nonbonded->addParticle(0.5, 0.2, 0.2);
+        positions[3*i] = Vec3(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
+        positions[3*i+1] = Vec3(positions[3*i][0]+1.0, positions[3*i][1], positions[3*i][2]);
+        positions[3*i+2] = Vec3();
+        system.addConstraint(3*i, 3*i+1, 1.0);
+        system.setVirtualSite(3*i+2, new TwoParticleAverageSite(3*i, 3*i+1, 0.5, 0.5));
+    }
+
+    // Minimize it and verify that the energy has decreased.
+    
+    OpenCLPlatform platform;
+    VerletIntegrator integrator(0.01);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+    State initialState = context.getState(State::Forces | State::Energy);
+    LocalEnergyMinimizer::minimize(context, tolerance);
+    State finalState = context.getState(State::Forces | State::Energy | State::Positions);
+    ASSERT(finalState.getPotentialEnergy() < initialState.getPotentialEnergy());
+
+    // Compute the force magnitude, subtracting off any component parallel to a constraint, and
+    // check that it satisfies the requested tolerance.
+
+    double forceNorm = 0.0;
+    for (int i = 0; i < numParticles; i += 3) {
+        Vec3 dir = finalState.getPositions()[i+1]-finalState.getPositions()[i];
+        double distance = sqrt(dir.dot(dir));
+        dir *= 1.0/distance;
+        Vec3 f = finalState.getForces()[i];
+        f -= dir*dir.dot(f);
+        forceNorm += f.dot(f);
+        f = finalState.getForces()[i+1];
+        f -= dir*dir.dot(f);
+        forceNorm += f.dot(f);
+        
+        // Check the virtual site location.
+        
+        ASSERT_EQUAL_VEC((finalState.getPositions()[i+1]+finalState.getPositions()[i])*0.5, finalState.getPositions()[i+2], 1e-5);
+    }
+    forceNorm = sqrt(forceNorm/(4*numMolecules));
+    ASSERT(forceNorm < 3*tolerance);
+}
+
 int main() {
     try {
         testHarmonicBonds();
         testLargeSystem();
+        testVirtualSites();
     }
     catch(const exception& e) {
         cout << "exception: " << e.what() << endl;

platforms/reference/src/ReferenceKernelFactory.cpp

@@ -44,6 +44,8 @@ KernelImpl* ReferenceKernelFactory::createKernelImpl(std::string name, const Pla
         return new ReferenceUpdateStateDataKernel(name, platform, data);
     if (name == ApplyConstraintsKernel::Name())
         return new ReferenceApplyConstraintsKernel(name, platform, data);
+    if (name == VirtualSitesKernel::Name())
+        return new ReferenceVirtualSitesKernel(name, platform);
     if (name == CalcNonbondedForceKernel::Name())
         return new ReferenceCalcNonbondedForceKernel(name, platform);
     if (name == CalcCustomNonbondedForceKernel::Name())

platforms/reference/src/ReferenceKernels.cpp

@@ -278,6 +278,14 @@ void ReferenceApplyConstraintsKernel::apply(ContextImpl& context, double tol) {
     ReferenceVirtualSites::computePositions(context.getSystem(), positions);
 }
 
+void ReferenceVirtualSitesKernel::initialize(const System& system) {
+}
+
+void ReferenceVirtualSitesKernel::computePositions(ContextImpl& context) {
+    vector<RealVec>& positions = extractPositions(context);
+    ReferenceVirtualSites::computePositions(context.getSystem(), positions);
+}
+
 ReferenceCalcHarmonicBondForceKernel::~ReferenceCalcHarmonicBondForceKernel() {
     disposeIntArray(bondIndexArray, numBonds);
     disposeRealArray(bondParamArray, numBonds);

platforms/reference/src/ReferenceKernels.h

@@ -201,6 +201,27 @@ private:
     int numConstraints;
 };
 
+/**
+ * This kernel recomputes the positions of virtual sites.
+ */
+class ReferenceVirtualSitesKernel : public VirtualSitesKernel {
+public:
+    ReferenceVirtualSitesKernel(std::string name, const Platform& platform) : VirtualSitesKernel(name, platform) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    void initialize(const System& system);
+    /**
+     * Compute the virtual site locations.
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    void computePositions(ContextImpl& context);
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

platforms/reference/src/ReferencePlatform.cpp

@@ -45,6 +45,7 @@ ReferencePlatform::ReferencePlatform() {
     registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
     registerKernelFactory(UpdateStateDataKernel::Name(), factory);
     registerKernelFactory(ApplyConstraintsKernel::Name(), factory);
+    registerKernelFactory(VirtualSitesKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
     registerKernelFactory(CalcCustomBondForceKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);

platforms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp

@@ -37,6 +37,7 @@
 #include "openmm/LocalEnergyMinimizer.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/VerletIntegrator.h"
+#include "openmm/VirtualSite.h"
 #include "sfmt/SFMT.h"
 #include <iostream>
 #include <vector>
@@ -113,7 +114,7 @@ void testLargeSystem() {
     State finalState = context.getState(State::Forces | State::Energy | State::Positions);
     ASSERT(finalState.getPotentialEnergy() < initialState.getPotentialEnergy());
 
-    // Compute the force magnitude, substracting off any component parallel to a constraint, and
+    // Compute the force magnitude, subtracting off any component parallel to a constraint, and
     // check that it satisfies the requested tolerance.
 
     double forceNorm = 0.0;
@@ -132,10 +133,77 @@ void testLargeSystem() {
     ASSERT(forceNorm < 3*tolerance);
 }
 
+void testVirtualSites() {
+    const int numMolecules = 50;
+    const int numParticles = numMolecules*3;
+    const double cutoff = 2.0;
+    const double boxSize = 5.0;
+    const double tolerance = 5;
+    System system;
+    system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
+    NonbondedForce* nonbonded = new NonbondedForce();
+    nonbonded->setCutoffDistance(cutoff);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
+    system.addForce(nonbonded);
+
+    // Create a cloud of molecules.
+
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    vector<Vec3> positions(numParticles);
+    for (int i = 0; i < numMolecules; i++) {
+        system.addParticle(1.0);
+        system.addParticle(1.0);
+        system.addParticle(0.0);
+        nonbonded->addParticle(-1.0, 0.2, 0.2);
+        nonbonded->addParticle(0.5, 0.2, 0.2);
+        nonbonded->addParticle(0.5, 0.2, 0.2);
+        positions[3*i] = Vec3(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
+        positions[3*i+1] = Vec3(positions[3*i][0]+1.0, positions[3*i][1], positions[3*i][2]);
+        positions[3*i+2] = Vec3();
+        system.addConstraint(3*i, 3*i+1, 1.0);
+        system.setVirtualSite(3*i+2, new TwoParticleAverageSite(3*i, 3*i+1, 0.5, 0.5));
+    }
+
+    // Minimize it and verify that the energy has decreased.
+    
+    ReferencePlatform platform;
+    VerletIntegrator integrator(0.01);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+    State initialState = context.getState(State::Forces | State::Energy);
+    LocalEnergyMinimizer::minimize(context, tolerance);
+    State finalState = context.getState(State::Forces | State::Energy | State::Positions);
+    ASSERT(finalState.getPotentialEnergy() < initialState.getPotentialEnergy());
+
+    // Compute the force magnitude, subtracting off any component parallel to a constraint, and
+    // check that it satisfies the requested tolerance.
+
+    double forceNorm = 0.0;
+    for (int i = 0; i < numParticles; i += 3) {
+        Vec3 dir = finalState.getPositions()[i+1]-finalState.getPositions()[i];
+        double distance = sqrt(dir.dot(dir));
+        dir *= 1.0/distance;
+        Vec3 f = finalState.getForces()[i];
+        f -= dir*dir.dot(f);
+        forceNorm += f.dot(f);
+        f = finalState.getForces()[i+1];
+        f -= dir*dir.dot(f);
+        forceNorm += f.dot(f);
+        
+        // Check the virtual site location.
+        
+        ASSERT_EQUAL_VEC((finalState.getPositions()[i+1]+finalState.getPositions()[i])*0.5, finalState.getPositions()[i+2], 1e-5);
+    }
+    forceNorm = sqrt(forceNorm/(4*numMolecules));
+    ASSERT(forceNorm < 3*tolerance);
+}
+
 int main() {
     try {
         testHarmonicBonds();
         testLargeSystem();
+        testVirtualSites();
     }
     catch(const exception& e) {
         cout << "exception: " << e.what() << endl;