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[ÇóÖú] Çë½Ìautodock4: non-integral charge¼°error in docking parameter file

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ÆäÖУ¬4L52_protein_H2O.pdbqtÊÇ´ó·Ö×ÓpdbÎļþȥˮºÍ¼ÓÇâºó£¬grid     macromolecule´ò¿ªÔÙ±£´æµÄ¡£ÕâÀïÎÒÅöµ½ÁËÒ»¸öÎÊÌ⣺Ê×ÏÈÔÚADTÖдò¿ª´ó·Ö×ÓpdbʱÌáʾ£¨ÄÚÈݼû½ØÍ¼warning-pdb.png£©£¬È»ºó±£´æÎªpdbqt£¬¹Ø±Õ£¬È»ºóÔÙgrid     macromolecule´ò¿ªpdbqtÎļþ£¬ÏÈÌáʾ£¨ÄÚÈݼû½ØÍ¼warning-pdbqt.png£©£¬OKºó£¬ÔÙÌáʾ£¨ÄÚÈݼû½ØÍ¼warning-pdbqt-2.png£©£¬ÇëÎÊÕâÈç¹û²»×ö¸Ä¶¯µÄ»°£¬¶Ô½ÓÏÂÀ´µÄ¶Ô½ÓÊÇ·ñÓÐÓ°Ï죿Èç¹ûÓеϰ£¬Ó¦¸Ã¶ÔpdbqtÎļþÔõÑù´¦Àí£¿£¨¹Ù·½½Ì³ÌUsingAutoDockWithADT.pdf 03°æµÄµÚ16Ò³×ó²à˵Ã÷£ºthe most likely cause of non-integral charges using our tutorial
example  hsg1  is that it lacks polar hydrogens (see Exercise One).  With other molecules,  it is also possible that some atoms are missing from the pdb
file.  You can repair these missing atoms with a command in the repairCommands module.  To do so, first load that module then Edit  Misc  Repair Missing Atoms.Obviously, you have to repeat Exercise One: adding polar hydrogens etc if any residues have been repaired.,µ«ÎÒÏÖÔÚÓõÄÊÇautodock 4.0 08Äê³öµÄ½Ì³ÌÉÏûÓдËÏî˵Ã÷£¬£©£¬Çë´ó¼Ò°ïÎÒÔÚautodock toolsÉÏÐÞÕýÒ»ÏÂÕâ¸öpdbqt£¬ÎÒÕâÏî²Ù×÷²»Ì«ÊìϤ¡£
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µ±½øÐе½autodockÒ»²½Ê±£¬ÆäËûµÄС·Ö×Ó¶¼Õý³£ÔËÐУ¬Ö»ÓÐÕâ¸ö·Ö×Ó²»Õý³££¬ÊäÈë nohup autodock4 -p 045.dpf -l 045.dlg&ºóÁ¢¼´Í£Ö¹
utodock4: ERROR: DPF> dsolvmap 4L52_protein_H2O.d.map              # desolvation map

autodock4: ERROR: Unrecognized keyword in docking parameter file.

autodock4: Aborting...

autodock4: Unsuccessful Completion.
¸½¼þ£º045.gpf 045.dpf nohup.out
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  • ¸½¼þ 1 : 4L52_protein_H2O.pdbqt
  • 2013-11-23 16:16:16, 221.87 K
  • ¸½¼þ 2 : 045.pdbqt
  • 2013-11-23 16:16:26, 3.55 K
  • ¸½¼þ 3 : 045.gpf
  • 2013-11-23 16:16:32, 1.22 K
  • ¸½¼þ 4 : 045.dpf
  • 2013-11-23 16:16:36, 3.22 K
  • ¸½¼þ 5 : warning-pdb.png
  • 2013-11-23 16:17:18, 91.84 K
  • ¸½¼þ 6 : warning-pdbqt.png
  • 2013-11-23 16:17:23, 84.96 K
  • ¸½¼þ 7 : warning-pdbqt-2.png
  • 2013-11-23 16:17:26, 275.62 K

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