boxdeformation.cpp File Reference

#include "gmxpre.h"
#include <memory>
#include <string>
#include <tuple>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "testutils/cmdlinetest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "moduletest.h"

Include dependency graph for boxdeformation.cpp:

Description

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.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::test::anonymous_namespace{boxdeformation.cpp}::BoxDeformationTest
	Test fixture base for simple mdrun systems. More...