Gromacs  2020.4
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Variables
gmx::anonymous_namespace{bench_system.cpp} Namespace Reference

Variables

constexpr int numAtomsInMolecule = 3
 The number of atoms in a molecule.
 
constexpr int typeOxygen = 0
 The atom type of the oxygen atom.
 
constexpr int typeHydrogen = 1
 The atom type of the hydrogen atom.
 
constexpr real chargeOxygen = -0.8476
 The charge of the oxygen atom.
 
constexpr real chargeHydrogen = 0.4238
 The charge of the hydrogen atom.
 
constexpr real c6Oxygen = 0.0026173456
 The LJ C6 parameter of the Oxygen atom.
 
constexpr real c12Oxygen = 2.634129e-06
 The LJ C12 parameter of the Oxygen atom.