INDOCK 3.7 - Revision history

TBalius at 23:49, 10 November 2017

2017-11-10T23:49:02Z

← Older revision		Revision as of 23:49, 10 November 2017
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	nodes_maximum 4 #max number of points for which all distances must be within the tolerance. 3 possible, 4 suggested.		nodes_maximum 4 #max number of points for which all distances must be within the tolerance. 3 possible, 4 suggested.
	nodes_minimum 4 #min number of points for which all distances must be within the tolerance. 4 suggested, 3 possible.		nodes_minimum 4 #min number of points for which all distances must be within the tolerance. 4 suggested, 3 possible.
	bump_maximum 20.0 #van der Waals score in kcal/mol ~~for any part of~~ the ~~molecule to get before further examination stopped~~		bump_maximum 20.0 # stop examining any part of the molecule in which the van der Waals score in kcal/mol exceeds the parameter value
	bump_rigid 20.0 #van der Waals score in kcal/mol for the ~~rigid component of the ligand molecule, if above, discarded~~		bump_rigid 20.0 #discard the rigid component of the ligand molecule if the van der Waals score in kcal/mol for is above the parameter
	#####################################################		#####################################################
	# COLORING		# COLORING

TBalius at 17:09, 23 May 2016

2016-05-23T17:09:06Z

← Older revision		Revision as of 17:09, 23 May 2016
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	atom_maximum 100 #maximum number of atoms in ligand for it to be scored		atom_maximum 100 #maximum number of atoms in ligand for it to be scored
	number_save 1 #how many poses to save. Any number of poses can be saved, but disk space is a factor!		number_save 1 #how many poses to save. Any number of poses can be saved, but disk space is a factor!
	save_limit 1000000 #only scores below (better than) this will have their poses saved. useful for speeding up prospective #runs, not recommended for retrospective tests as it can influence/hamper result processing.		save_limit 1000000 #only scores below (better than) this will have their poses saved. useful for speeding up prospective
			#runs, not recommended for retrospective tests as it can influence/hamper result processing.
	#####################################################		#####################################################
	# SCORING		# SCORING
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	delphi_nsize 193 #size of electrostatics grid (cubic). blastermaster.py trims to the minimum size necessary to save memory.		delphi_nsize 193 #size of electrostatics grid (cubic). blastermaster.py trims to the minimum size necessary to save memory.
	</pre>		</pre>

			==other indock parameters:==

			check_clashes yes/no # This parameter is used to check for internal clashes.
			# Note that clashes are per-computed during db2 generations
			# and stored in the db2 file in the first line for each set (S).
			# Read in ligread2.f stored in set_broken variable.
			# If check_clash equals yes then all sets with any numbers of clashes (clash number > 0) will not be docked.

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Frodo at 03:42, 23 February 2014

2014-02-23T03:42:21Z

← Older revision		Revision as of 03:42, 23 February 2014
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			INDOCK is the standard input to [[DOCK]]. For [[DOCK 3.7]], the following describes the format expected and options available.


	<pre>		<pre>
	DOCK 3.7 parameter		DOCK 3.7 parameter
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	[[Category:DOCK 3.7]]		[[Category:DOCK 3.7]]
			[[Category:Manual]]
			[[Category:Internal]]

Frodo: Created page with "

 DOCK 3.7 parameter #####################################################  # NOTE: split_database_index is reserved to specify a list of files ligand_atom_file           ..."

2014-02-13T21:21:30Z

Created page with "<pre> DOCK 3.7 parameter ##################################################### # NOTE: split_database_index is reserved to specify a list of files ligand_atom_file ..."

New page

<pre>
DOCK 3.7 parameter
#####################################################
# NOTE: split_database_index is reserved to specify a list of files
ligand_atom_file split_database_index #standard for docking large databases
#####################################################
# OUTPUT
output_file_prefix test. #default, but can be changed
#####################################################
# MATCHING
match_method 2 #1 matches up to the distance_tolerance below, ignoring match_goal, step, maximum, etc.
#2 uses the adaptive sampling that attempts to get a number of match_goal orientational samples
distance_tolerance 0.05 #starting distance tolerance
match_goal 2500 #desired number of orientational samples to get before quitting under match_method = 2
distance_step 0.05 #increment from distance_tolerance until max or match_goal is reached
distance_maximum 0.5 #biggest tolerance that will be used to attempt to get match_goal orientational samples
timeout 10.0 #number of seconds before quitting on any given ligand
nodes_maximum 4 #max number of points for which all distances must be within the tolerance. 3 possible, 4 suggested.
nodes_minimum 4 #min number of points for which all distances must be within the tolerance. 4 suggested, 3 possible.
bump_maximum 20.0 #van der Waals score in kcal/mol for any part of the molecule to get before further examination stopped
bump_rigid 20.0 #van der Waals score in kcal/mol for the rigid component of the ligand molecule, if above, discarded
#####################################################
# COLORING
chemical_matching no #default to off, can use chemical matching from DOCK3.6 if desired
case_sensitive no #case sensitivity for chemical matching groups
#####################################################
# SEARCH MODE
atom_minimum 4 #minimum number of atoms in ligand for it to be scored
atom_maximum 100 #maximum number of atoms in ligand for it to be scored
number_save 1 #how many poses to save. Any number of poses can be saved, but disk space is a factor!
save_limit 1000000 #only scores below (better than) this will have their poses saved. useful for speeding up prospective #runs, not recommended for retrospective tests as it can influence/hamper result processing.
#####################################################
# SCORING
ligand_desolvation volume #use GB desolvation scoring, other options are full or none
vdw_maximum 1.0e10 #maximum vdw score possible, prevents overflow
electrostatic_scale 1.0 #scaling factors to be applied to scores, likely not to be trifled with
vdw_scale 1.0 #again, scales the entire vdw score.
internal_scale 0.0 #scales an internal focusing term. set this to 0 as this doesn't work at all/isn't implemented
per_atom_scores no #change to yes if per-atom scoring breakdowns desired. note that this doubles output size.
#####################################################
# INPUT FILES / THINGS THAT CHANGE
receptor_sphere_file ../dockfiles/matching_spheres.sph #receptor matching spheres file following age old SPH format
vdw_parameter_file ../dockfiles/vdw.parms.amb.mindock #vdw parameter file.
flexible_receptor no #describing only single receptor file for now
total_receptors 1
############## grids/data for one receptor
rec_number 1
rec_group 1
rec_group_option 1
solvmap_file ../dockfiles/ligand.desolv.heavy #GB-based desolvation maps
hydrogen_solvmap_file ../dockfiles/ligand.desolv.hydrogen
delphi_file ../dockfiles/trim.electrostatics.phi #electrostatics map, size must be declared with delphi_nsize below
chemgrid_file ../dockfiles/vdw.vdw #vdw grid file, contains vdw scores
bumpmap_file ../dockfiles/vdw.bmp #vdw bump file, only used for header data for chemgrid_file
############## end of INDOCK
delphi_nsize 193 #size of electrostatics grid (cubic). blastermaster.py trims to the minimum size necessary to save memory.
</pre>

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[[Category:DOCK 3.7]]