Dear users, I used prodrg to generate topology in G43a1 force field, the set of files I have are ************** DRGFIN.PDB : the final PDB file with all hydrogens added DRGPOH.PDB : the final PDB file with only polar hydrogens added DRGNOH.PDB : the final PDB file without any hydrogens added
DRGFIN.MOL : the final Molfile with all hydrogens added DRGPOH.MOL : the final Molfile with only polar hydrogens added DRGNOH.MOL : the final Molfile without any hydrogens added DRGFIN.GRO : final coordinates in GROMOS87 format (all hydrogens) DRGPOH.GRO : final coordinates in GROMOS87 format (polar hydrogens only) DRGCNS.PAR : CNS parameter file DRGCNS.TOP : CNS topology file DRGMAC.LIB : REFMAC5 library DRGSHX.TOP : SHELX topology DRGTRS.O : O <9.0 torsion database (read in with: read DRGTRS.O in O) DRGFNOH.O6 : O <9.0 refi dictionary DRGNOH.O : O 9.x dictionary DRGGMX.ITP : GROMACS .itp file DRGWIF.TOP : WHAT IF topology DRGFIN.MOL2 : SYBYL2 file with all hydrogens DRGPOH.MOL2 : SYBYL2 file with only polar hydrogens DRGAD2.PDBQ : AutoDock 2.4 PDBQ file DRGAD3.PDBQ : AutoDock 3.0 PDBQ file DRGHEX.TOP : HEX topology ************ Can anybody please explain what is this "what if topology","hex topology","CNS parameters,topology" ?? and this "REFMAC5 library" ?? thanks a ton, Sincerely, Harshith, UG, IITK http://home.iitk.ac.in/~harshith
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