std::vector<std::string> typeNames = { "Ow", "H" };
for (const auto& name : typeNames)
{
- interactions.add(ParticleTypeName(name), library.c6(ParticleName(name)),
- library.c12(ParticleName(name)));
+ interactions.add(
+ ParticleTypeName(name), library.c6(ParticleName(name)), library.c12(ParticleName(name)));
}
// Add some molecules to the topology
std::vector<std::string> typeNames = { "Ow", "H", "OMet", "CMet" };
for (const auto& name : typeNames)
{
- interactions.add(ParticleTypeName(name), library.c6(ParticleName(name)),
- library.c12(ParticleName(name)));
+ interactions.add(
+ ParticleTypeName(name), library.c6(ParticleName(name)), library.c12(ParticleName(name)));
}
// Add some molecules to the topology
ParticleLibrary library;
ParticleTypesInteractions nbinteractions;
- nbinteractions.add(ParticleTypeName("Ar"), library.c6(ParticleName("Ar")),
- library.c12(ParticleName("Ar")));
+ nbinteractions.add(
+ ParticleTypeName("Ar"), library.c6(ParticleName("Ar")), library.c12(ParticleName("Ar")));
Molecule argonMolecule(MoleculeName("AR"));
argonMolecule.addParticle(ParticleName("AR"), library.type("Ar"));