Gromacs
2024.3
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#include "gmxpre.h"
#include "bench_system.h"
#include <numeric>
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/dispersioncorrection.h"
#include "gromacs/mdtypes/atominfo.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"
This file defines functions for setting up a benchmark system.
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. | |