7 from __future__
import print_function
20 ideal_ala = ff.get_residue_topology(IMP.atom.ALA)
28 ace = ff.get_patch(
"ACE")
29 ct3 = ff.get_patch(
"CT3")
31 ala.set_patched(
False)
41 h = t.create_hierarchy(m)
CHARMMParameters * get_heavy_atom_CHARMM_parameters()
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
The topology of a single residue in a model.
Class for storing model, its restraints, constraints, and particles.
The topology of a single CHARMM segment in a model.
The topology of a complete CHARMM model.
Functionality for loading, creating, manipulating and scoring atomic structures.