文件列表:

DRGAD2.PDBQ (29470, 2014-09-20)
DRGAD3.PDBQ (29470, 2014-09-20)
DRGAPH.GRO (8152, 2014-09-20)
DRGAPH.PDB (19061, 2014-09-20)
DRGBND.MOL (50995, 2014-09-20)
DRGCNS.PAR (138137, 2014-09-20)
DRGCNS.TOP (87517, 2014-09-20)
DRGDMP.DAT (29817, 2014-09-20)
DRGDRG.LOG (172115, 2014-09-20)
DRGDRG.MDS (1261, 2014-09-20)
DRGFIN.GRO (24442, 2014-09-20)
DRGFIN.MOL (50995, 2014-09-20)
DRGFIN.MOL2 (52140, 2014-09-20)
DRGFIN.PDB (56347, 2014-09-20)
DRGGMS.DAT (25647, 2014-09-20)
DRGGMX.ITP (67073, 2014-09-20)
DRGGMX.PDB (15111, 2014-09-20)
DRGHBP.DIC (6040, 2014-09-20)
DRGHDB.DAT (10, 2014-09-20)
DRGHEX.TOP (6480, 2014-09-20)
DRGMAC.LIB (139201, 2014-09-20)
DRGNOH.MOL (16967, 2014-09-20)
DRGNOH.O (93603, 2014-09-20)
DRGNOH.O6 (24606, 2014-09-20)
DRGNOH.PDB (19061, 2014-09-20)
DRGPDB.DIC (5621, 2014-09-20)
DRGPHE.LIB (240873, 2014-09-20)
DRGPOH.CNC (661124, 2014-09-20)
DRGPOH.GRO (8152, 2014-09-20)
DRGPOH.MOL (16967, 2014-09-20)
DRGPOH.MOL2 (17750, 2014-09-20)
DRGPOH.O (93603, 2014-09-20)
DRGPOH.O6 (24606, 2014-09-20)
DRGPOH.PDB (19061, 2014-09-20)
DRGSHN.TOP (10166, 2014-09-20)
DRGSHX.TOP (44294, 2014-09-20)
DRGTNT.TOP (30128, 2014-09-20)
DRGTRS.O (69550, 2014-09-20)
DRGWIF.TOP (55343, 2014-09-20)
... ...

This is a list of the files generated by PRODRG. "Coordinate" files: DRGFIN.MOL MDL molfile (all hydrogens) DRGPOH.MOL MDL molfile (polar hydrogens only) DRGNOH.MOL MDL molfile (no hydrogens) DRGBND.MOL MDL molfile (all hydrogens, no delocalisation, so useful for drawing but not ideal otherwise) DRGFIN.PDB PDB coordinates (all hydrogens) DRGAPH.PDB PDB coordinates (polar and aromatic hydrogens only) DRGPOH.PDB PDB coordinates (polar hydrogens only) DRGNOH.PDB PDB coordinates (no hydrogens) DRGFIN.GRO Gromos coordinates (all hydrogens) DRGAPH.GRO Gromos coordinates (polar and aromatic hydrogens only) DRGPOH.GRO Gromos coordinates (polar hydrogens only) DRGFIN.MOL2 Sybyl mol2 file (all hydrogens) DRGPOH.MOL2 Sybyl mol2 file (polar hydrogens only) Topologies: DRGAD2.PDBQ AutoDock 2.4 topology DRGAD3.PDBQ AutoDock 3.0+ topology DRGCNS.PAR CNS parameter file DRGCNS.TOP CNS topology file DRGPOH.CNC CONCOORD topology (does not work very well) DRGGMS.DAT GAMESS example input DRGGMX.ITP GROMACS topology (hydrogens as appropriate for the selected force field) DRGHDB.DAT GROMACS HDB entry (hydrogens as appropriate for the selected force field) DRGHBP.DIC HBPLUS topology DRGHEX.TOP Hex topology DRGMAC.LIB mmCIF topology (general-purpose) DRGPHE.LIB mmCIF topology (with tweaks for PHENIX) DRGPDB.DIC PDB CONECT records DRGSHX.TOP SHELX topology (all hydrogens) DRGSHN.TOP SHELX topology (no hydrogens) DRGTNT.TOP TNT topology DRGWIF.TOP WHAT IF topology DRGPOH.O O topology (versions 9+, polar hydrogens only) DRGPOH.O6 O topology (older versions, polar hydrogens only) DRGNOH.O O topology (versions 9+, no hydrogens) DRGNOH.O6 O topology (older versions, no hydrogens) DRGTRS.O O torsion dictionary (for older versions, for versions 9+ it is part of DRG?OH.O) Other: DRGDRG.LOG PRODRG log file DRGDRG.MDS MOLDES (see original PRODRG paper) DRGDMP.DAT PRODRG internal format

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