metadynamics Module Reference

Performs the metadynamics calculation. More...

Functions/Subroutines
subroutine, public	metadyn_initialise_plumed (force_env, simpar, itimes)
	...
subroutine, public	metadyn_finalise_plumed ()
	makes sure PLUMED is shut down cleanly
subroutine, public	metadyn_integrator (force_env, itimes, vel, rand)
	General driver for applying metadynamics.
subroutine, public	metadyn_forces (force_env, vel)
	add forces to the subsys due to the metadynamics run possibly modifies the velocites (if reflective walls are applied)
subroutine, public	metadyn_velocities_colvar (force_env, rand)
	Evolves velocities COLVAR according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316.
subroutine, public	metadyn_write_colvar (force_env)
	Write down COLVAR information evolved according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316.

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_initialise_plumed()

subroutine, public metadynamics::metadyn_initialise_plumed	(	type(force_env_type), pointer	force_env,
		type(simpar_type), pointer	simpar,
		integer, intent(in)	itimes
	)

...

Parameters

force_env	...
simpar	...
itimes	...

Definition at line 128 of file metadynamics.F.

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metadyn_finalise_plumed()

subroutine, public metadynamics::metadyn_finalise_plumed

makes sure PLUMED is shut down cleanly

Definition at line 199 of file metadynamics.F.

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metadyn_integrator()

subroutine, public metadynamics::metadyn_integrator	(	type(force_env_type), pointer	force_env,
		integer, intent(in)	itimes,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:), optional, pointer	rand
	)

General driver for applying metadynamics.

Parameters

force_env	...
itimes	...
vel	...
rand	...

Date

01.2009

History

01.2009 created

Author

Teodoro Laino

Definition at line 226 of file metadynamics.F.

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metadyn_forces()

subroutine, public metadynamics::metadyn_forces	(	type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

add forces to the subsys due to the metadynamics run possibly modifies the velocites (if reflective walls are applied)

Parameters

force_env	...
vel	...

History

04.2004 created

Definition at line 368 of file metadynamics.F.

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metadyn_velocities_colvar()

subroutine, public metadynamics::metadyn_velocities_colvar	(	type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:), intent(inout), optional	rand
	)

Evolves velocities COLVAR according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316.

Parameters

force_env	...
rand	...

Date

01.2009

Author

Fabio Sterpone and Teodoro Laino

Definition at line 630 of file metadynamics.F.

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metadyn_write_colvar()

subroutine, public metadynamics::metadyn_write_colvar

(

type(force_env_type), pointer

force_env

)

Write down COLVAR information evolved according to Vanden-Eijnden Ciccotti C.Phys.Letter 429 (2006) 310-316.

Parameters

force_env

...

Date

01.2009

Author

Fabio Sterpone and Teodoro Laino

Definition at line 729 of file metadynamics.F.

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