mm_mapping_library Module Reference

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. More...

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

Variables
type(ff_map_type), pointer, public	amber_map
type(ff_map_type), pointer, public	charmm_map
type(ff_map_type), pointer, public	gromos_map

Detailed Description

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.

History

10.2006 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

create_ff_map()

subroutine, public mm_mapping_library::create_ff_map

(

character(len=*), intent(in)

ff_type

)

Initialize arrays for mapping KINDS <-> ELEMENTS for major elements in AMBER and CHARMM.

Parameters

ff_type

...

History

10.2006 created [tlaino]

Author

Teodoro Laino

Definition at line 49 of file mm_mapping_library.F.

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destroy_ff_map()

subroutine, public mm_mapping_library::destroy_ff_map

(

character(len=*), intent(in)

ff_type

)

Deallocates the arrays used for mapping.

Parameters

ff_type

...

History

10.2006 created [tlaino]

Author

Teodoro Laino

Definition at line 138 of file mm_mapping_library.F.

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Variable Documentation

amber_map

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

Definition at line 34 of file mm_mapping_library.F.

charmm_map

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

Definition at line 34 of file mm_mapping_library.F.

gromos_map

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

Definition at line 34 of file mm_mapping_library.F.