Gromacs
2022.2
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Functions | |
void | addTwoWaterMolecules (gmx_mtop_t *mtop) |
Adds 2 water molecules with settles. | |
std::vector< gmx::Range< int > > | createTwoResidueTopology (gmx_mtop_t *mtop) |
Creates dummy topology with two differently sized residues. More... | |
void | addIntermolecularInteractionBonds (gmx_mtop_t *mtop) |
Adds intermolecular bonds, assuming atoms 0 to 5 exist. | |
std::vector<gmx::Range<int> > gmx::anonymous_namespace{mtop.cpp}::createTwoResidueTopology | ( | gmx_mtop_t * | mtop | ) |
Creates dummy topology with two differently sized residues.
Residue begin and end are set to allow checking routines that make use of the boundaries.