Flex drive.tbl - Revision history

Frodo at 00:13, 11 March 2014

2014-03-11T00:13:28Z

← Older revision		Revision as of 00:13, 11 March 2014
Line 43:		Line 43:
	[[Category:Docking]]		[[Category:Docking]]
	[[Category:Tutorials]]		[[Category:Tutorials]]
	[[Category:~~jji does not understand~~]]		[[Category:DOCK 6]]

Frodo at 03:40, 14 February 2014

2014-02-14T03:40:37Z

← Older revision		Revision as of 03:40, 14 February 2014
Line 39:		Line 39:
	* chem_match_tbl [chem_match.tbl] (string):		* chem_match_tbl [chem_match.tbl] (string):
	# File containing rules for chemical matching		# File containing rules for chemical matching


			[[Category:Docking]]
			[[Category:Tutorials]]
			[[Category:jji does not understand]]

Therese: 2 revisions

2012-10-08T20:24:12Z

2 revisions

← Older revision

Revision as of 20:24, 8 October 2012

Rgc: formatting

2010-03-16T01:58:00Z

formatting

← Older revision		Revision as of 01:58, 16 March 2010
Line 1:		Line 1:

			This file contains torsion positions assigned to each rotatable bond when the flexible docking parameter is used in DOCK. The drive_id field corresponds to each torsion type in the flex.defn file. The positions field specifies the number of torsion angles to sample. The torsions field specifies the angles that are sampled.
	This file contains torsion positions assigned to each rotatable bond when the flexible docking parameter is used in DOCK. The drive_id field corresponds to each torsion type in the flex.defn file. The positions field specifies the number of torsion angles to sample. The torsions field specifies the angles that are sampled.

	Sample Entries		Sample Entries
Line 21:		Line 20:
	RETURN TO TABLE OF CONTENTS		RETURN TO TABLE OF CONTENTS

	NOTE: The following parameter definitions will use the format below:		NOTE: The following parameter definitions will use the format below:

	parameter_name [default] (value):		parameter_name [default] (value):
	#description		#description

	In some cases, parameters are only needed (questions will only be asked) if the parameter above is enforced. These parameters are indicated below by additional indentation.		In some cases, parameters are only needed (questions will only be asked) if the parameter above is enforced. These parameters are indicated below by additional indentation.

	Atom Typing Parameters		Atom Typing Parameters

	* atom_model [all] (all, united):		* atom_model [all] (all, united):
	#Choice of all atom or united atom models		#Choice of all atom or united atom models
	* vdw_defn_file [vdw.defn] (string):		* vdw_defn_file [vdw.defn] (string):
	#File containing VDW parameters for atom types		#File containing VDW parameters for atom types
	* flex_defn_file [flex.defn] (string):		* flex_defn_file [flex.defn] (string):
	# File containing conformational search parameters		# File containing conformational search parameters
	* chem_defn_file [chem.defn] (string):		* chem_defn_file [chem.defn] (string):
	# File containing chemical label definitions		# File containing chemical label definitions
	* chem_match_tbl [chem_match.tbl] (string):		* chem_match_tbl [chem_match.tbl] (string):
	# File containing rules for chemical matching		# File containing rules for chemical matching

JohnIrwin at 22:59, 19 September 2006

2006-09-19T22:59:34Z

New page

This file contains torsion positions assigned to each rotatable bond when the flexible docking parameter is used in DOCK. The drive_id field corresponds to each torsion type in the flex.defn file. The positions field specifies the number of torsion angles to sample. The torsions field specifies the angles that are sampled.

Sample Entries

______________________________________
drive_id 2
positions 2
torsions 0 180
______________________________________
drive_id 3
positions 3
torsions -60 60 180
______________________________________
drive_id 4
positions 4
torsions -90 0 90 180
______________________________________

RETURN TO TABLE OF CONTENTS

NOTE: The following parameter definitions will use the format below:

parameter_name [default] (value):
#description

In some cases, parameters are only needed (questions will only be asked) if the parameter above is enforced. These parameters are indicated below by additional indentation.

Atom Typing Parameters

* atom_model [all] (all, united):
#Choice of all atom or united atom models
* vdw_defn_file [vdw.defn] (string):
#File containing VDW parameters for atom types
* flex_defn_file [flex.defn] (string):
# File containing conformational search parameters
* chem_defn_file [chem.defn] (string):
# File containing chemical label definitions
* chem_match_tbl [chem_match.tbl] (string):
# File containing rules for chemical matching