gmx::test::anonymous_namespace{testsystem.cpp} Namespace Reference

Functions
std::pair< real, real >	combineLJParams (const real sigma0, const real epsilon0, const real sigma1, const real epsilon1, const LJCombinationRule ljCombinationRule)
	Generate a C6, C12 pair using the combination rule.

Variables
constexpr int	numAtomsInMolecule = 3
	The number of atoms in a molecule.
constexpr int	typeO = 0
	The atom type of the oxygen atom.
constexpr int	typeHWithLJ = 1
	The atom type of a hydrogen atom with LJ.
constexpr int	typeHWithoutLJ = 2
	The atom type of a hydrogen atom without LJ.
constexpr real	chargeO = -0.8476
	The charge of the oxygen atom.
constexpr real	chargeH = 0.4238
	The charge of the hydrogen atom.
constexpr real	sigmaO = 0.316557
	The LJ sigma parameter of the Oxygen atom.
constexpr real	epsilonO = 0.650194
	The LJ epsilon parameter of the Oxygen atom.
constexpr real	sigmaH = 0.04
	The LJ sigma parameter of Hydrogen atoms with LJ.
constexpr real	epsilonH = 0.192464
	The LJ epsilon parameter Hydrogen atoms with LJ.