force_fields_ext Module Reference

Functions/Subroutines
subroutine, public	read_force_field_gromos (ff_type, para_env, mm_section)
	Reads the GROMOS force_field. More...
subroutine, public	read_force_field_charmm (ff_type, para_env, mm_section)
	Reads the charmm force_field. More...
subroutine, public	read_force_field_amber (ff_type, para_env, mm_section, particle_set)
	Reads the AMBER force_field. More...

Detailed Description

History

Subroutine input_torsions changed (DG) 05-Dec-2000 Output formats changed (DG) 05-Dec-2000 JGH (26-01-2002) : force field parameters stored in tables, not in matrices. Input changed to have parameters labeled by the position and not atom pairs (triples etc) Teo (11.2005) : Moved all information on force field pair_potential to a much lighter memory structure Teo 09.2006 : Split all routines force_field I/O in a separate file 10.2008 Teodoro Laino [tlaino] : splitted from force_fields_input in order to collect in a unique module only the functions to read external FF

Author

CJM

Function/Subroutine Documentation

read_force_field_gromos()

subroutine, public force_fields_ext::read_force_field_gromos	(	type(force_field_type), intent(inout)	ff_type,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	mm_section
	)

Reads the GROMOS force_field.

Parameters

ff_type	...
para_env	...
mm_section	...

Author

ikuo

Definition at line 68 of file force_fields_ext.F.

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read_force_field_charmm()

subroutine, public force_fields_ext::read_force_field_charmm	(	type(force_field_type), intent(inout)	ff_type,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	mm_section
	)

Reads the charmm force_field.

Parameters

ff_type	...
para_env	...
mm_section	...

Author

ikuo

Definition at line 315 of file force_fields_ext.F.

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read_force_field_amber()

subroutine, public force_fields_ext::read_force_field_amber	(	type(force_field_type), intent(inout)	ff_type,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	mm_section,
		type(particle_type), dimension(:), pointer	particle_set
	)

Reads the AMBER force_field.

Parameters

ff_type	...
para_env	...
mm_section	...
particle_set	...

Author

Teodoro Laino [tlaino, teodoro.laino-AT-gmail.com] - 11.2008

Definition at line 683 of file force_fields_ext.F.

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