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Functions | Variables
bench_system.cpp File Reference
#include "gmxpre.h"
#include "bench_system.h"
#include <numeric>
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/dispersioncorrection.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/fatalerror.h"
#include "bench_coords.h"
+ Include dependency graph for bench_system.cpp:

Description

This file defines functions for setting up a benchmark system.

Author
Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions

static void gmx::generateCoordinates (int multiplicationFactor, std::vector< gmx::RVec > *coordinates, matrix box)
 Generates coordinates and a box for the base system scaled by multiplicationFactor.
 

Variables

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