metadynamics_utils Module Reference

Performs the metadynamics calculation. More...

Functions/Subroutines
subroutine, public	metadyn_read (meta_env, force_env, root_section, para_env, fe_section)
	reads metadynamics section More...
subroutine, public	synchronize_multiple_walkers (multiple_walkers, hills_env, colvars, n_colvar, metadyn_section)
	Synchronize with the rest of the walkers. More...
subroutine, public	add_hill_single (hills_env, colvars, ww, n_hills, n_colvar, invdt)
	Add a single Hill. More...
subroutine, public	restart_hills (ss_history, delta_s_history, ww_history, ww, n_hills, n_colvar, colvars, metadyn_section, invdt_history)
	Restart Hills Information. More...
subroutine, public	get_meta_iter_level (meta_env, iter_nr)
	Retrieves the iteration level for the metadynamics loop. More...
subroutine, public	meta_walls (meta_env)
	... More...

Detailed Description

Performs the metadynamics calculation.

History

01.2005 created [fawzi and ale] 11.2007 Teodoro Laino [tlaino] - University of Zurich

Function/Subroutine Documentation

metadyn_read()

subroutine, public metadynamics_utils::metadyn_read	(	type(meta_env_type), pointer	meta_env,
		type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), optional, pointer	fe_section
	)

reads metadynamics section

Parameters

meta_env	...
force_env	...
root_section	...
para_env	...
fe_section	...

History

04.2004 created

Author

Teodoro Laino [tlaino] - University of Zurich. 11.2007

Definition at line 83 of file metadynamics_utils.F.

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synchronize_multiple_walkers()

subroutine, public metadynamics_utils::synchronize_multiple_walkers	(	type(multiple_walkers_type), pointer	multiple_walkers,
		type(hills_env_type), pointer	hills_env,
		type(metavar_type), dimension(:), pointer	colvars,
		integer, intent(in)	n_colvar,
		type(section_vals_type), pointer	metadyn_section
	)

Synchronize with the rest of the walkers.

Parameters

multiple_walkers	...
hills_env	...
colvars	...
n_colvar	...
metadyn_section	...

Author

Teodoro Laino [tlaino] - University of Zurich - 10.2008

Definition at line 507 of file metadynamics_utils.F.

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add_hill_single()

subroutine, public metadynamics_utils::add_hill_single	(	type(hills_env_type), pointer	hills_env,
		type(metavar_type), dimension(:), pointer	colvars,
		real(kind=dp), intent(in)	ww,
		integer, intent(inout)	n_hills,
		integer, intent(in)	n_colvar,
		real(kind=dp), intent(in), optional	invdt
	)

Add a single Hill.

Parameters

hills_env	...
colvars	...
ww	...
n_hills	...
n_colvar	...
invdt	...

Author

Teodoro Laino [tlaino] - University of Zurich - 10.2008

Definition at line 654 of file metadynamics_utils.F.

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restart_hills()

subroutine, public metadynamics_utils::restart_hills	(	real(kind=dp), dimension(:, :), pointer	ss_history,
		real(kind=dp), dimension(:, :), pointer	delta_s_history,
		real(kind=dp), dimension(:), pointer	ww_history,
		real(kind=dp)	ww,
		integer, intent(in)	n_hills,
		integer, intent(in)	n_colvar,
		type(metavar_type), dimension(:), pointer	colvars,
		type(section_vals_type), pointer	metadyn_section,
		real(kind=dp), dimension(:), optional, pointer	invdt_history
	)

Restart Hills Information.

Parameters

ss_history	...
delta_s_history	...
ww_history	...
ww	...
n_hills	...
n_colvar	...
colvars	...
metadyn_section	...
invdt_history	...

Author

Teodoro Laino [tlaino] - University of Zurich - 10.2008

Definition at line 733 of file metadynamics_utils.F.

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get_meta_iter_level()

subroutine, public metadynamics_utils::get_meta_iter_level	(	type(meta_env_type), pointer	meta_env,
		integer, intent(out)	iter_nr
	)

Retrieves the iteration level for the metadynamics loop.

Parameters

meta_env	...
iter_nr	...

Author

Teodoro Laino [tlaino] - University of Zurich - 10.2008

Definition at line 864 of file metadynamics_utils.F.

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meta_walls()

subroutine, public metadynamics_utils::meta_walls

(

type(meta_env_type), pointer

meta_env

)

...

Parameters

meta_env

...

History

11.2007 [created] [tlaino]

Author

Teodoro Laino - University of Zurich - 11.2007

Definition at line 883 of file metadynamics_utils.F.

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