Gromacs
2024.4
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#include "gmxpre.h"
#include "constrtestdata.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
SHAKE and LINCS tests.
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