force_fields_all Module Reference

Functions/Subroutines
subroutine, public	force_field_unique_bond (particle_set, molecule_kind_set, molecule_set, ff_type)
	Determine the number of unique bond kind and allocate bond_kind_set.
subroutine, public	force_field_unique_bend (particle_set, molecule_kind_set, molecule_set, ff_type)
	Determine the number of unique bend kind and allocate bend_kind_set.
subroutine, public	force_field_unique_ub (particle_set, molecule_kind_set, molecule_set)
	Determine the number of unique Urey-Bradley kind and allocate ub_kind_set.
subroutine, public	force_field_unique_tors (particle_set, molecule_kind_set, molecule_set, ff_type)
	Determine the number of unique torsion kind and allocate torsion_kind_set.
subroutine, public	force_field_unique_impr (particle_set, molecule_kind_set, molecule_set, ff_type)
	Determine the number of unique impr kind and allocate impr_kind_set.
subroutine, public	force_field_unique_opbend (particle_set, molecule_kind_set, molecule_set, ff_type)
	Determine the number of unique opbend kind and allocate opbend_kind_set based on the present impropers. With each improper, there also corresponds a opbend.
subroutine, public	force_field_pack_bond (particle_set, molecule_kind_set, molecule_set, fatal, ainfo, chm_info, inp_info, gro_info, amb_info)
	Pack in bonds information needed for the force_field.
subroutine, public	force_field_pack_bend (particle_set, molecule_kind_set, molecule_set, fatal, ainfo, chm_info, inp_info, gro_info, amb_info)
	Pack in bends information needed for the force_field.
subroutine, public	force_field_pack_ub (particle_set, molecule_kind_set, molecule_set, ainfo, chm_info, inp_info, iw)
	Pack in Urey-Bradley information needed for the force_field.
subroutine, public	force_field_pack_tors (particle_set, molecule_kind_set, molecule_set, ainfo, chm_info, inp_info, gro_info, amb_info, iw)
	Pack in torsion information needed for the force_field.
subroutine, public	force_field_pack_impr (particle_set, molecule_kind_set, molecule_set, ainfo, chm_info, inp_info, gro_info)
	Pack in impropers information needed for the force_field.
subroutine, public	force_field_pack_opbend (particle_set, molecule_kind_set, molecule_set, ainfo, inp_info)
	Pack in opbend information needed for the force_field. No loop over params for charmm, amber and gromos since these force fields have no opbends.
subroutine, public	force_field_pack_charges (charges, charges_section, particle_set, my_qmmm, qmmm_env, inp_info, iw4)
	Set up array of full charges.
subroutine, public	force_field_pack_charge (atomic_kind_set, qmmm_env, fatal, iw, iw4, ainfo, my_qmmm, inp_info)
	Set up atomic_kind_set()fist_potentail%[qeff] and shell potential parameters.
subroutine, public	force_field_pack_radius (atomic_kind_set, iw, subsys_section)
	Set up the radius of the electrostatic multipole in Fist.
subroutine, public	force_field_pack_pol (atomic_kind_set, iw, inp_info)
	Set up the polarizable FF parameters.
subroutine, public	force_field_pack_damp (atomic_kind_set, iw, inp_info)
	Set up damping parameters.
subroutine, public	force_field_pack_shell (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, root_section, subsys_section, shell_particle_set, core_particle_set, cell, iw, inp_info)
	Set up shell potential parameters.
subroutine, public	force_field_pack_nonbond14 (atomic_kind_set, ff_type, qmmm_env, iw, ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env)
	Assign input and potential info to potparm_nonbond14.
subroutine, public	force_field_pack_nonbond (atomic_kind_set, ff_type, qmmm_env, fatal, iw, ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond, ewald_env)
	Assign input and potential info to potparm_nonbond.
subroutine, public	force_field_pack_splines (atomic_kind_set, ff_type, iw2, iw3, iw4, potparm, do_zbl, nonbonded_type)
	create the pair potential spline environment
subroutine, public	force_field_pack_eicut (atomic_kind_set, ff_type, potparm_nonbond, ewald_env)
	Compute the electrostatic interaction cutoffs.

Detailed Description

History

Splitting and cleaning the original force_field_pack - May 2007 Teodoro Laino - Zurich University

Author

CJM

Function/Subroutine Documentation

force_field_unique_bond()

subroutine, public force_fields_all::force_field_unique_bond	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(force_field_type), intent(inout)	ff_type
	)

Determine the number of unique bond kind and allocate bond_kind_set.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
ff_type	...

Definition at line 125 of file force_fields_all.F.

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force_field_unique_bend()

subroutine, public force_fields_all::force_field_unique_bend	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(force_field_type), intent(inout)	ff_type
	)

Determine the number of unique bend kind and allocate bend_kind_set.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
ff_type	...

Definition at line 221 of file force_fields_all.F.

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force_field_unique_ub()

subroutine, public force_fields_all::force_field_unique_ub	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set
	)

Determine the number of unique Urey-Bradley kind and allocate ub_kind_set.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...

Definition at line 326 of file force_fields_all.F.

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force_field_unique_tors()

subroutine, public force_fields_all::force_field_unique_tors	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(force_field_type), intent(inout)	ff_type
	)

Determine the number of unique torsion kind and allocate torsion_kind_set.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
ff_type	...

Definition at line 423 of file force_fields_all.F.

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force_field_unique_impr()

subroutine, public force_fields_all::force_field_unique_impr	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(force_field_type), intent(inout)	ff_type
	)

Determine the number of unique impr kind and allocate impr_kind_set.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
ff_type	...

Definition at line 547 of file force_fields_all.F.

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force_field_unique_opbend()

subroutine, public force_fields_all::force_field_unique_opbend	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(force_field_type), intent(inout)	ff_type
	)

Determine the number of unique opbend kind and allocate opbend_kind_set based on the present impropers. With each improper, there also corresponds a opbend.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
ff_type	...

Definition at line 667 of file force_fields_all.F.

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force_field_pack_bond()

subroutine, public force_fields_all::force_field_pack_bond	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		logical	fatal,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info,
		type(amber_info_type), pointer	amb_info
	)

Pack in bonds information needed for the force_field.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
fatal	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...
amb_info	...

Definition at line 790 of file force_fields_all.F.

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force_field_pack_bend()

subroutine, public force_fields_all::force_field_pack_bend	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		logical	fatal,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info,
		type(amber_info_type), pointer	amb_info
	)

Pack in bends information needed for the force_field.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
fatal	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...
amb_info	...

Definition at line 939 of file force_fields_all.F.

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force_field_pack_ub()

subroutine, public force_fields_all::force_field_pack_ub	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		integer	iw
	)

Pack in Urey-Bradley information needed for the force_field.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
Ainfo	...
chm_info	...
inp_info	...
iw	...

Definition at line 1115 of file force_fields_all.F.

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force_field_pack_tors()

subroutine, public force_fields_all::force_field_pack_tors	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info,
		type(amber_info_type), pointer	amb_info,
		integer, intent(in)	iw
	)

Pack in torsion information needed for the force_field.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...
amb_info	...
iw	...

Definition at line 1252 of file force_fields_all.F.

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force_field_pack_impr()

subroutine, public force_fields_all::force_field_pack_impr	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info
	)

Pack in impropers information needed for the force_field.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...

Definition at line 1510 of file force_fields_all.F.

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force_field_pack_opbend()

subroutine, public force_fields_all::force_field_pack_opbend	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(input_info_type), pointer	inp_info
	)

Pack in opbend information needed for the force_field. No loop over params for charmm, amber and gromos since these force fields have no opbends.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
Ainfo	...
inp_info	...

Author

Louis Vanduyfhuys

Definition at line 1703 of file force_fields_all.F.

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force_field_pack_charges()

subroutine, public force_fields_all::force_field_pack_charges	(	real(kind=dp), dimension(:), pointer	charges,
		type(section_vals_type), pointer	charges_section,
		type(particle_type), dimension(:), pointer	particle_set,
		logical	my_qmmm,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		type(input_info_type), pointer	inp_info,
		integer	iw4
	)

Set up array of full charges.

Parameters

charges	...
charges_section	...
particle_set	...
my_qmmm	...
qmmm_env	...
inp_info	...
iw4	...

Date

12.2010

Author

Teodoro Laino (teodo.nosp@m.ro.l.nosp@m.aino@.nosp@m.gmai.nosp@m.l.com)

Definition at line 1833 of file force_fields_all.F.

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force_field_pack_charge()

subroutine, public force_fields_all::force_field_pack_charge	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		logical	fatal,
		integer	iw,
		integer	iw4,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		logical	my_qmmm,
		type(input_info_type), pointer	inp_info
	)

Set up atomic_kind_set()fist_potentail%[qeff] and shell potential parameters.

Parameters

atomic_kind_set	...
qmmm_env	...
fatal	...
iw	...
iw4	...
Ainfo	...
my_qmmm	...
inp_info	...

Definition at line 1962 of file force_fields_all.F.

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force_field_pack_radius()

subroutine, public force_fields_all::force_field_pack_radius	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer, intent(in)	iw,
		type(section_vals_type), pointer	subsys_section
	)

Set up the radius of the electrostatic multipole in Fist.

Parameters

atomic_kind_set	...
iw	...
subsys_section	...

Author

Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@g.nosp@m.mail..nosp@m.com

Definition at line 2114 of file force_fields_all.F.

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force_field_pack_pol()

subroutine, public force_fields_all::force_field_pack_pol	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer, intent(in)	iw,
		type(input_info_type), pointer	inp_info
	)

Set up the polarizable FF parameters.

Parameters

atomic_kind_set	...
iw	...
inp_info	...

Author

Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@g.nosp@m.mail..nosp@m.com

Definition at line 2172 of file force_fields_all.F.

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force_field_pack_damp()

subroutine, public force_fields_all::force_field_pack_damp	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer	iw,
		type(input_info_type), pointer	inp_info
	)

Set up damping parameters.

Parameters

atomic_kind_set	...
iw	...
inp_info	...

Definition at line 2234 of file force_fields_all.F.

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force_field_pack_shell()

subroutine, public force_fields_all::force_field_pack_shell	(	type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(section_vals_type), pointer	root_section,
		type(section_vals_type), pointer	subsys_section,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(cell_type), pointer	cell,
		integer	iw,
		type(input_info_type), pointer	inp_info
	)

Set up shell potential parameters.

Parameters

particle_set	...
atomic_kind_set	...
molecule_kind_set	...
molecule_set	...
root_section	...
subsys_section	...
shell_particle_set	...
core_particle_set	...
cell	...
iw	...
inp_info	...

Definition at line 2327 of file force_fields_all.F.

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force_field_pack_nonbond14()

subroutine, public force_fields_all::force_field_pack_nonbond14	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(force_field_type), intent(inout)	ff_type,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		integer	iw,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info,
		type(amber_info_type), pointer	amb_info,
		type(pair_potential_pp_type), pointer	potparm_nonbond14,
		type(ewald_environment_type), pointer	ewald_env
	)

Assign input and potential info to potparm_nonbond14.

Parameters

atomic_kind_set	...
ff_type	...
qmmm_env	...
iw	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...
amb_info	...
potparm_nonbond14	...
ewald_env	...

Definition at line 2533 of file force_fields_all.F.

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force_field_pack_nonbond()

subroutine, public force_fields_all::force_field_pack_nonbond	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(force_field_type), intent(inout)	ff_type,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		logical	fatal,
		integer	iw,
		character(len=default_string_length), dimension(:), pointer	ainfo,
		type(charmm_info_type), pointer	chm_info,
		type(input_info_type), pointer	inp_info,
		type(gromos_info_type), pointer	gro_info,
		type(amber_info_type), pointer	amb_info,
		type(pair_potential_pp_type), pointer	potparm_nonbond,
		type(ewald_environment_type), pointer	ewald_env
	)

Assign input and potential info to potparm_nonbond.

Parameters

atomic_kind_set	...
ff_type	...
qmmm_env	...
fatal	...
iw	...
Ainfo	...
chm_info	...
inp_info	...
gro_info	...
amb_info	...
potparm_nonbond	...
ewald_env	...

Definition at line 2821 of file force_fields_all.F.

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force_field_pack_splines()

subroutine, public force_fields_all::force_field_pack_splines	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(force_field_type), intent(inout)	ff_type,
		integer	iw2,
		integer	iw3,
		integer	iw4,
		type(pair_potential_pp_type), pointer	potparm,
		logical, intent(in)	do_zbl,
		character(len=*), intent(in)	nonbonded_type
	)

create the pair potential spline environment

Parameters

atomic_kind_set	...
ff_type	...
iw2	...
iw3	...
iw4	...
potparm	...
do_zbl	...
nonbonded_type	...

Definition at line 3140 of file force_fields_all.F.

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force_field_pack_eicut()

subroutine, public force_fields_all::force_field_pack_eicut	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(force_field_type), intent(in)	ff_type,
		type(pair_potential_pp_type), pointer	potparm_nonbond,
		type(ewald_environment_type), pointer	ewald_env
	)

Compute the electrostatic interaction cutoffs.

Parameters

atomic_kind_set	...
ff_type	...
potparm_nonbond	...
ewald_env	...

Author

Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@g.nosp@m.mail..nosp@m.com

Definition at line 3195 of file force_fields_all.F.

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