constraint_vsite Module Reference

Routines to handle the virtual site constraint/restraint. More...

Functions/Subroutines
subroutine, public	vsite_force_control (force_env)
	control force distribution for virtual sites More...
subroutine, public	shake_vsite_int (molecule, pos)
	Intramolecular virtual site. More...
subroutine, public	shake_vsite_ext (gci, pos)
	Intramolecular virtual site. More...

Detailed Description

Routines to handle the virtual site constraint/restraint.

History

Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints (patch by Marcel Baer)

Function/Subroutine Documentation

vsite_force_control()

subroutine, public constraint_vsite::vsite_force_control

(

type(force_env_type), pointer

force_env

)

control force distribution for virtual sites

Parameters

force_env

...

Date

12.2008

History

• none

Author

Marcel Baer

Definition at line 52 of file constraint_vsite.F.

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shake_vsite_int()

subroutine, public constraint_vsite::shake_vsite_int	(	type(molecule_type), pointer	molecule,
		real(kind=dp), dimension(:, :), intent(inout)	pos
	)

Intramolecular virtual site.

Parameters

molecule	...
pos	...

History

12.2008 Marcel Baer

Definition at line 116 of file constraint_vsite.F.

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shake_vsite_ext()

subroutine, public constraint_vsite::shake_vsite_ext	(	type(global_constraint_type), pointer	gci,
		real(kind=dp), dimension(:, :), intent(inout)	pos
	)

Intramolecular virtual site.

Parameters

gci	...
pos	...

History

12.2008 Marcel Baer

Definition at line 139 of file constraint_vsite.F.

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