qmmm_topology_util Module Reference

Functions/Subroutines
subroutine, public	qmmm_coordinate_control (topology, qmmm_env, subsys_section)
	Modifies the atom_infoid_atmname.
subroutine, public	qmmm_connectivity_control (molecule_set, qmmm_env, subsys_section)
	Set up the connectivity for QM/MM calculations.

Detailed Description

Author

teo

Function/Subroutine Documentation

qmmm_coordinate_control()

subroutine, public qmmm_topology_util::qmmm_coordinate_control	(	type(topology_parameters_type), intent(inout)	topology,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		type(section_vals_type), pointer	subsys_section )

Modifies the atom_infoid_atmname.

Parameters

topology	...
qmmm_env	...
subsys_section	...

History

11.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 48 of file qmmm_topology_util.F.

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qmmm_connectivity_control()

subroutine, public qmmm_topology_util::qmmm_connectivity_control	(	type(molecule_type), dimension(:), pointer	molecule_set,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		type(section_vals_type), pointer	subsys_section )

Set up the connectivity for QM/MM calculations.

Parameters

molecule_set	...
qmmm_env	...
subsys_section	...

History

12.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 110 of file qmmm_topology_util.F.

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