Difference between revisions of "Blastermaster files"

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(Created page with "Meaning of the files created by Blastermaster. These are also documented with each associated program, but since Blastermaster is the widely used interface for docking, t...")
 
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These are also documented with each associated program, but since [[Blastermaster]] is the widely used interface for docking, they are collected and organized here.  
 
These are also documented with each associated program, but since [[Blastermaster]] is the widely used interface for docking, they are collected and organized here.  
  
 
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= Files for spheres (hot spots) =  
 
= Files for spheres (hot spots) =  
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* qnifft.atm
 
* qnifft.atm
 
* rec.site
 
* rec.site
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Blastermaster first appeared in [[DOCK 3.7]].
  
  

Revision as of 17:57, 23 February 2014

Meaning of the files created by Blastermaster. These are also documented with each associated program, but since Blastermaster is the widely used interface for docking, they are collected and organized here.

Files for spheres (hot spots)

  • matching_spheres.log
  • matching_spheres.sph
  • all_spheres.sph
  • rec.site.dms
  • OUTSPH
  • dms.log
  • vdw.siz


receptor protonation

  • addh.log
  • reduce_wwPDB_het_dict.txt


grids

general for all grids

  • makebox.log
  • box


Files for ChemGrid (VDW) grids

  • OUTCHEM
  • vdw.bmp
  • vdw.esp
  • vdw.log
  • OUTPARM
  • INCHEM
  • PDBPARM
  • rec.crg.pdb
  • vdw.parms.amb.mindock
  • rec.crg.pdb.dms

Electrostatics with qnifft

  • qnifft.electrostatics.phi
  • qnifft.eps
  • qnifft.log
  • qnifft.parm
  • qnifft_sas.usr
  • amb.crg.oxt
  • trim.electrostatics.phi


Files for ligand desolvation grids

  • ligand.desolv.heavy
  • ligand.desolv.hydrogen


receptor model

  • lowdielectric.sph.pdb


unsorted

  • lowdielectric.sph.pdb.log
  • filter.log
  • radii
  • heavy
  • hydrogen
  • rec.crg.pdb.fullh
  • vdw.vdw
  • INSPH
  • post-most.occ.rec.pdb
  • rec.crg.pdb.polarH
  • xtal-lig.match.sph
  • pre-most.occ.rec.pdb
  • receptor.crg.lowdielectric.pdb
  • xtal-lig.pdb
  • pre-rename.xtal-lig.pdb
  • rec.ms
  • lowdielectric.sph
  • prot.table.ambcrg.ambH
  • rec.pdb
  • lowdielectric.spheres.log
  • qnifft.atm
  • rec.site


Blastermaster first appeared in DOCK 3.7.