constrtestdata.cpp File Reference

#include "gmxpre.h"
#include "constrtestdata.h"
#include <algorithm>
#include <array>
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/topology/forcefieldparameters.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"

Include dependency graph for constrtestdata.cpp:

Description

SHAKE and LINCS tests.

Todo:

Better tests for virial are needed.

Tests for bigger systems to test threads synchronization, reduction, etc. on the GPU.

Tests for algorithms for derivatives.

Free-energy perturbation tests

Author

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