Documentation for 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

source: mm_mapping_library.F
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public Subroutines/Functions:

SUBROUTINE
create_ff_map (ff_type)
Initialize arrays for mapping KINDS <-> ELEMENTS for major elements in AMBER and CHARMM
SUBROUTINE
destroy_ff_map (ff_type)
Deallocates the arrays used for mapping

Other:

POINTER :: amber_map
POINTER :: charmm_map
POINTER :: gromos_map

SUBROUTINEcreate_ff_map(ff_type)

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

Arguments:
CHARACTER(*),
INTENT(in)
:: ff_type ...

SUBROUTINEdestroy_ff_map(ff_type)

Deallocates the arrays used for mapping

Arguments:
CHARACTER(*),
INTENT(in)
:: ff_type ...

private Parameters/Types:

private Types:

TYPE :: ff_map_type

...


DIMENSION(:), POINTER :: kind ...
DIMENSION(:), POINTER :: element ...