spc81_coords.h File Reference

#include <vector>
#include "gromacs/utility/vec.h"

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Description

This file defines a box with 81 SPC/E water molecules, 243 atoms, for use in tests.

The 81 water molecules are taken from the 216 SPC liquid system. This results in a more inhomogeneous system and also one that makes the tests smaller.

Author

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

Variables
static const matrix	spc81Box = { { 1.86206, 0.0, 0.0 }, { 0.0, 1.86206, 0.0 }, { 0.0, 0.0, 1.86206 } }
	A cubic simulation box matching spc81Coordinates defined below.
static const std::vector < gmx::RVec >	spc81Coordinates
	Coordinates of 81 SPC molecules taken from the standard 216 SPC system.