Gromacs
2026.0-dev-20241204-d69d709
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#include <vector>
#include "gromacs/math/vec.h"
This file defines a box with 1000 SPC/E water molecules for use in benchmarks.
Variables | |
static const matrix | box1000 = { { 3.107360, 0.0, 0.0 }, { 0.0, 3.107360, 0.0 }, { 0.0, 0.0, 3.107360 } } |
A cubic simulation box matching coordinates1000 defined below. | |
static const std::vector < gmx::RVec > | coordinates1000 |
Coordinates of 1000 SPC/E molecules equilibrated at 300 K, 1 bar, LJ cut-off 1 nm. | |