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