leapfrogtestdata.h File Reference

#include <memory>
#include <vector>
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/math/matrix.h"
#include "gromacs/math/paddedvector.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/stringutil.h"

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Description

Tests for the Leap-Frog integrator.

Todo:

Add anisotropic Parrinello-Rahman and other pressure coupling schemes

Add PBC handling test.

Reference values tests.

Author

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com