Blastermaster files

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