molecule.addParticle(ParticleName("H1"), H);
molecule.addParticle(ParticleName("H2"), H);
- HarmonicBondType hb(1, 2);
- CubicBondType cub(1, 2, 3);
- HarmonicAngleType ang(Degrees(1), 1);
+ HarmonicBondType hb(1, 2);
+ CubicBondType cub(1, 2, 3);
+ HarmonicAngleType ang(Degrees(1), 1);
molecule.addInteraction(ParticleName("O"), ParticleName("H1"), hb);
molecule.addInteraction(ParticleName("O"), ParticleName("H2"), hb);
Molecule water = WaterMoleculeBuilder{}.waterMolecule();
Molecule methanol = MethanolMoleculeBuilder{}.methanolMolecule();
- CubicBondType testBond(1., 1., 1.);
+ CubicBondType testBond(1., 1., 1.);
HarmonicAngleType testAngle(Degrees(1), 1);
water.addInteraction(ParticleName("H1"), ParticleName("H2"), testBond);