(git:0de0cc2)
mm_mapping_library.F File Reference

Go to the source code of this file.

Modules

module  mm_mapping_library
 Contains the mapping ATOM_KIND -> ELEMENT for the most common cases in CHARMM and AMBER This should avoid in most cases the need to provide the element column in the PDB if in the atom_name column of the PDB is provided instead the atom kind.
 

Functions/Subroutines

subroutine, public mm_mapping_library::create_ff_map (ff_type)
 Initialize arrays for mapping KINDS <-> ELEMENTS for major elements in AMBER and CHARMM. More...
 
subroutine, public mm_mapping_library::destroy_ff_map (ff_type)
 Deallocates the arrays used for mapping. More...
 

Variables

type(ff_map_type), pointer, public mm_mapping_library::amber_map
 
type(ff_map_type), pointer, public mm_mapping_library::charmm_map
 
type(ff_map_type), pointer, public mm_mapping_library::gromos_map