qmmmx_util Module Reference

Routines used for force-mixing QM/MM calculations. More...

Functions/Subroutines
subroutine, public	apply_qmmmx_translate (qmmmx_env)
	Apply translation to the full system in order to center the QM system into the QM box. More...
subroutine, public	update_force_mixing_labels (subsys, qmmm_section, labels_changed)
	... More...
subroutine, public	setup_force_mixing_qmmm_sections (subsys, qmmm_section, qmmm_core_section, qmmm_extended_section)
	... More...

Detailed Description

Routines used for force-mixing QM/MM calculations.

History

2.2012 created [noam]

Author

Noam Bernstein

Function/Subroutine Documentation

apply_qmmmx_translate()

subroutine, public qmmmx_util::apply_qmmmx_translate

(

type(qmmmx_env_type), pointer

qmmmx_env

)

Apply translation to the full system in order to center the QM system into the QM box.

Parameters

qmmmx_env

...

History

08.2007 created [tlaino] - Zurich University

Author

Teodoro Laino

Definition at line 74 of file qmmmx_util.F.

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update_force_mixing_labels()

subroutine, public qmmmx_util::update_force_mixing_labels	(	type(cp_subsys_type), pointer	subsys,
		type(section_vals_type), pointer	qmmm_section,
		logical, optional	labels_changed
	)

...

Parameters

subsys	...
qmmm_section	...
labels_changed	...

History

02.2012 created [noam]

Author

Noam Bernstein

Definition at line 115 of file qmmmx_util.F.

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setup_force_mixing_qmmm_sections()

subroutine, public qmmmx_util::setup_force_mixing_qmmm_sections	(	type(cp_subsys_type), pointer	subsys,
		type(section_vals_type), pointer	qmmm_section,
		type(section_vals_type), pointer	qmmm_core_section,
		type(section_vals_type), pointer	qmmm_extended_section
	)

...

Parameters

subsys	...
qmmm_section	...
qmmm_core_section	...
qmmm_extended_section	...

History

02.2012 created [noam]

Author

Noam Bernstein

Definition at line 586 of file qmmmx_util.F.

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