OUTDOCK 3.7

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Explanation of header

Here we explain line by line the meaning of the header in the OUTDOCK 3.7 file.


DOCK v. 3.7, compiled 20140211

Version of program, date created

DOCK compiled for bitsize 64

Architecture

DOCK git commit: 2d29d656e1953ded8dbe941c88a758b43cc6220d

Source code reference number

CPU, Date, and Time: node-3-28.c.bkslab.org 20140224

Which computer the program ran, and started on what date YYYYMMDD.

WARNING ---> deprecated keyword ignored: molecules_maximum             
WARNING ---> deprecated keyword ignored: vdw_maximum

Warnings that keywords ignored.


Solvation type: context-dependent ligand desolvation

Ligand desolvation treatment. Choices are None, Full, and Context-dependent

 ***WORK IN PROGRESS***
Ligands will NOT be recombined (NO mix-n-match)
Internal Distance Clashes checked
Experimental premax scoring will NOT be used
Clusters/Additional Match Spheres scoring will not be used
No a* search, normal search used
:dislim =  0.0500 maxnodes =    4 minnodes =    4
 Matching method number             2  will be used
:disstep =  0.0500 dismax =  0.5000 matchgoal =     5000
 timeout =     10.00000    
Receptor spheres: ../dockfiles/matching_spheres.sph
Input ligand: /raid1/people/mattchu/database/testd/top10.db2.gz
 DelPhi/Qnifft gridsize is            99
 Receptor desolvation not being used
vdW parms: ../dockfiles/vdw.parms.amb.mindock
 a maximum of   10.0 in vdw energy score is allowed for any flexible group
 a maximum of   10.0 in vdw energy score is allowed for the whole rigid component
 natmin =     4  natmax =   100
 number of poses saved during processing   =     1
 number of poses written    =     1
 hydrogens always written out
 trilinear interpolation is always done
 the ligand internal energy scaled by the factor     0.000000    
 Receptor grids for Group#:             1
Desolvation grid: ../dockfiles/ligand.desolv.heavy
Additional hydrogen desolvation grid: ../dockfiles/ligand.desolv.hydrogen
DelPhi grid: ../dockfiles/trim.electrostatics.phi
bumpmap filename: ../dockfiles/vdw.bmp
vdw filename: ../dockfiles/vdw.vdw
receptor energy:  0.0000
 Only poses with a score better than    1.0000000E+07 
  will be written to disk. Use with caution for retrospective calculations, 
 Intended use is for prospective calculations. 
 min grid limits:   -4.540001       -2.193001       -35.89100    
 max grid limits:    23.96000        28.36152       -7.891000    
 first set of grids read successfully
   12 colors used in receptor sphere file
Receptor spheres:   45
 cluster    1 with   45 spheres
 9001 9002 9003 9004 9005 9006 9007 9008 9009 9010 9011 9012 9013 9014 9015
 9016 9017 9018 9019 9020 9021 9022 9023 9024 9025 9026 9027 9028 9029 9030
 9031 9032 9033 9034 9035 9036 9037 9038 9039 9040 9041 9042 9043 9044 9045

output file: test.mol2.gz                                                                    
 maximum receptor sphere-sphere distance    12.23739



Explanation of columns

Non-energy terms

Here we explain what each of the columns means:

mol#

id_num

ZINC ID or molecule code if not from ZINC.

flexiblecode

matched

nscored

time

hac

setnum

matnum

rank

cloud

Energy Terms

elect

vdW

psol

asol

inter

rec_e

rec_d

r_hyd

Total

Back to DOCK 3.7.