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spc27_coords.h File Reference
#include <vector>
#include "gromacs/math/vec.h"
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Description

This file defines a box with 27 SPC/E water molecules, 81 atoms, for use in tests.

The 27 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 spc27Box = { { 1.86206, 0.0, 0.0 }, { 0.0, 1.86206, 0.0 }, { 0.0, 0.0, 1.86206 } }
 A cubic simulation box matching spc27Coordinates defined below.
 
static const std::vector
< gmx::RVec
spc27Coordinates
 Coordinates of 27 SPC molecules taken from the standard 216 SPC system.