15 topology.add_sequence(
'IACGACKPECPVNIIQGS')
16 topology.apply_default_patches()
21 h = topology.create_hierarchy(m)
30 topology.add_atom_types(h)
31 topology.add_coordinates(h)
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
Add vdW radius from given force field.
void write_pdb(const Selection &mhd, TextOutput out, unsigned int model=1)
Class for storing model, its restraints, constraints, and particles.
The topology of a complete CHARMM model.
Functionality for loading, creating, manipulating and scoring atomic structures.
CHARMMParameters * get_all_atom_CHARMM_parameters()