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#include "SimTKmolmodel.h"
#include "SimTKsimbody_aux.h" // for vtk visualization
#include <iostream>
#include <exception>
using namespace SimTK;
using namespace std;
int main() { try
{
// molecule-specialized simbody System
CompoundSystem system;
SimbodyMatterSubsystem matter(system);
DecorationSubsystem decorations(system);
// molecular force field
TinkerDuMMForceFieldSubsystem dumm(system);
dumm.loadAmber99Parameters();
SodiumIon sodium1, sodium2, sodium3;
ChlorideIon chloride1, chloride2, chloride3;
MagnesiumIon magnesium1, magnesium2, magnesium3;
// dumm.setGbsaGlobalScaleFactor(0);
// dumm.setCoulombGlobalScaleFactor(0);
LithiumIon::setAmberLikeParameters(dumm);
SodiumIon::setAmberLikeParameters(dumm);
PotassiumIon::setAmberLikeParameters(dumm);
MagnesiumIon::setAmberLikeParameters(dumm);
ChlorideIon::setAmberLikeParameters(dumm);
// system.adoptCompound(magnesium1, Vec3(-0.3, 0, 0));
// system.adoptCompound(magnesium2, Vec3( 0.3, 0, 0));
system.adoptCompound(sodium1, Vec3(-0.3, 0, 0.3));
// system.adoptCompound(sodium2, Vec3( 0.3, 0, 0.3));
system.adoptCompound(chloride1, Vec3(0, -0.3, 0));
// system.adoptCompound(chloride2, Vec3(0, 0.3, 0));
// system.adoptCompound(chloride3, Vec3(0, 0.3, 0.3));
system.updDefaultSubsystem().addEventReporter(new VTKEventReporter(system,
0.010));
system.modelCompounds(); // finalize multibody system
State state = system.realizeTopology();
// Simulate it.
VerletIntegrator integ(system);
TimeStepper ts(system, integ);
ts.initialize(state);
ts.stepTo(500.0);
return 0;
}
catch(const std::exception& e) {
std::cerr << "ERROR: " << e.what() << std::endl;
return 1;
}
catch(...) {
std::cerr << "ERROR: An unknown exception was raised" << std::endl;
return 1;
}
}
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