9 #ifndef IMPATOM_FORCE_FIELDS_H
10 #define IMPATOM_FORCE_FIELDS_H
12 #include <IMP/atom/atom_config.h>
19 IMPATOM_BEGIN_NAMESPACE
28 IMPATOMEXPORT
void add_bonds(Hierarchy d,
const ForceFieldParameters* ffp =
35 IMPATOMEXPORT
void add_radii(Hierarchy d,
const ForceFieldParameters* ffp =
Key< 0 > FloatKey
The type used to identify float attributes in the Particles.
access to CHARMM force field parameters
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.
Decorator for helping deal with a hierarchy of molecules.
CHARMMParameters * get_all_atom_CHARMM_parameters()
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
Add bonds using definitions from given force field parameters.