ADL: About Problem of Autodock4, thanks!

ggootc ggootc at 163.com
Mon Oct 15 21:35:54 PDT 2007


Dear group of autodock:
   I am a chinese student in use the autodock4.0, the software is good for me but Ihave found a problem that I can't solve it, please give me some help, thank!
   I have used ADT to generate the input file that include 5 files"receptor_rigid.pdbqt, receptor_flex.pdbqt,  ligand.pdbqr, grid.gdf and par.gpf". WhenI use the flex_docking method to dock a small molecule to receptor in the VMware5.5environment (Red Hat Enterprise linux 4U4), the log file reports error "ATOM and HTMATMrecords must be numbered sequentially from 1" after  the line "Number of atoms inmovable ligand = 14". By check the problem, I have found that when I remove the line of"flexres receptor_flex.pdbqt # file containing flexible residues" in par.dpf, thesoftwate could be runing correctly.
   How can I do it? The attachment is my 5 input files. Thanks!
Sincerely: Peng Zhou
Department of Chemistry, Zhejiang University.   
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