Gromacs
2025-dev-20240913-b871546
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#include <vector>
#include "gromacs/math/vec.h"
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.
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. | |