Gromacs
2026.0-dev-20241204-d69d709
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Functions | |
std::unique_ptr< gmx_mtop_t > | triAtomMoleculeSystem () |
Returns a topology with a three atom molecule that is linearly connected. | |
Variables | |
constexpr int | c_numAtoms = 4 |
The number of atoms for the test molecule. | |
constexpr int | c_numBonds = 2 |
The number of bonds, we use 2 bonds so we have one unbound atom. | |
const std::array< RVec, c_numAtoms > | c_coords |
Coordinates, broken over PBC. More... | |
const matrix | box = { { 3, 0, 0 }, { 0, 2, 0 }, { 0, 0, 2 } } |
A box that works with c_coords . | |
const std::array<RVec, c_numAtoms> gmx::test::anonymous_namespace{wholemoleculetransform.cpp}::c_coords |
Coordinates, broken over PBC.