colvar_methods Module Reference

defines collective variables s({R}) and the derivative of this variable wrt R these can then be used in constraints, restraints and metadynamics ... More...

Functions/Subroutines
recursive subroutine, public	colvar_read (colvar, icol, colvar_section, para_env)
	reads a colvar from the input
subroutine, public	colvar_eval_mol_f (colvar, cell, particles, pos, fixd_list)
	evaluates the derivatives (dsdr) given and due to the given colvar variables in a molecular environment
subroutine, public	colvar_eval_glob_f (icolvar, force_env)
	evaluates the derivatives (dsdr) given and due to the given colvar

Detailed Description

defines collective variables s({R}) and the derivative of this variable wrt R these can then be used in constraints, restraints and metadynamics ...

History

04.2004 created 01.2006 Refactored [Joost VandeVondele]

Author

Alessandro Laio,Fawzi Mohamed

Function/Subroutine Documentation

colvar_read()

recursive subroutine, public colvar_methods::colvar_read	(	type(colvar_type), pointer	colvar,
		integer, intent(in)	icol,
		type(section_vals_type), pointer	colvar_section,
		type(mp_para_env_type), pointer	para_env
	)

reads a colvar from the input

Parameters

colvar	the place where to store what will be read
icol	number of the current colvar (repetition in colvar_section)
colvar_section	the colvar section
para_env	...

History

04.2004 created [alessandro laio and fawzi mohamed]

Author

teo

Definition at line 122 of file colvar_methods.F.

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colvar_eval_mol_f()

subroutine, public colvar_methods::colvar_eval_mol_f	(	type(colvar_type), pointer	colvar,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particles,
		real(kind=dp), dimension(:, :), intent(in), optional	pos,
		type(fixd_constraint_type), dimension(:), optional, pointer	fixd_list
	)

evaluates the derivatives (dsdr) given and due to the given colvar variables in a molecular environment

Parameters

colvar	the collective variable to evaluate
cell	...
particles	...
pos	...
fixd_list	...

Author

Teodoro Laino

Definition at line 1629 of file colvar_methods.F.

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colvar_eval_glob_f()

subroutine, public colvar_methods::colvar_eval_glob_f	(	integer	icolvar,
		type(force_env_type), pointer	force_env
	)

evaluates the derivatives (dsdr) given and due to the given colvar

Parameters

icolvar	the collective variable to evaluate
force_env	...

Author

Alessandro Laio and fawzi

Note

The torsion that generally is defined without the continuity problem here (for free energy calculations) is defined only for (-pi,pi]

Definition at line 1724 of file colvar_methods.F.

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