bench_coords.h File Reference

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

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Description

This file defines a box with 1000 SPC/E water molecules for use in benchmarks.

Author

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

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.