qmmm_links_methods Module Reference

A collection of methods to treat the QM/MM links. More...

Functions/Subroutines
subroutine, public	qmmm_link_imomm_coord (qmmm_links, particles, qm_atom_index)
	correct the position for qm/mm IMOMM link type
subroutine, public	qmmm_link_imomm_forces (qmmm_links, particles_qm, qm_atom_index)
	correct the forces for qm/mm IMOMM link type
subroutine, public	qmmm_added_chrg_coord (qmmm_env, particles)
	correct the position for added charges in qm/mm link scheme
subroutine, public	qmmm_added_chrg_forces (qmmm_env, particles)
	correct the forces due to the added charges in qm/mm link scheme

Detailed Description

A collection of methods to treat the QM/MM links.

History

12.2004 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

qmmm_link_imomm_coord()

subroutine, public qmmm_links_methods::qmmm_link_imomm_coord	(	type(qmmm_links_type), pointer	qmmm_links,
		type(particle_type), dimension(:), pointer	particles,
		integer, dimension(:), pointer	qm_atom_index
	)

correct the position for qm/mm IMOMM link type

Parameters

qmmm_links	...
particles	...
qm_atom_index	...

History

12.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 46 of file qmmm_links_methods.F.

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qmmm_link_imomm_forces()

subroutine, public qmmm_links_methods::qmmm_link_imomm_forces	(	type(qmmm_links_type), pointer	qmmm_links,
		type(particle_type), dimension(:), pointer	particles_qm,
		integer, dimension(:), pointer	qm_atom_index
	)

correct the forces for qm/mm IMOMM link type

Parameters

qmmm_links	...
particles_qm	...
qm_atom_index	...

History

12.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 93 of file qmmm_links_methods.F.

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qmmm_added_chrg_coord()

subroutine, public qmmm_links_methods::qmmm_added_chrg_coord	(	type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles
	)

correct the position for added charges in qm/mm link scheme

Parameters

qmmm_env	...
particles	...

History

01.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 140 of file qmmm_links_methods.F.

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qmmm_added_chrg_forces()

subroutine, public qmmm_links_methods::qmmm_added_chrg_forces	(	type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles
	)

correct the forces due to the added charges in qm/mm link scheme

Parameters

qmmm_env	...
particles	...

History

01.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 167 of file qmmm_links_methods.F.

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