Gromacs
2024.4
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#include "gmxpre.h"
#include <memory>
#include <string>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "moduletest.h"
Test for continous box deformation.
Testing that one actually obtains the correct stress for a given box deformation rate requires an extreme amount of sampling. Here we mainly check that the system is stable and that the velocity is corrected for atoms that move over PBC.
Classes | |
class | gmx::test::anonymous_namespace{boxdeformation.cpp}::BoxDeformationTest |
Test fixture base for simple mdrun systems. More... | |