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dongdyp

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[交流] 【求助】autogrid4运行错误

严格按照中文操作手册实行，中间并未发现任何异常，最后却说打不开相关文件，请高人指点
Running: autogrid4 -p C:\Python25\Lib\site-packages\MGLToolsPckgs\AutoDockTools\bin\my project\3B9N.gpf

   _______________________________________________________

__________//____________________________/////_________________/________
_________/__/____________/_____________/______________/_______/________
________/____/___________/_____________/______________________/________
________/____/__/_____/_/////___/////__/__////_/_///__/__////_/________
_______/______/_/_____/__/_____/_____/_/_____/_//___/_/_/____//________
_______////////_/_____/__/_____/_____/_/_____/_/______/_/_____/________
_______/______/_/____//__/___/_/_____/_/_____/_/______/_/____//________
_______/______/__////_/___///___/////___/////__/______/__////_/________

   _______________________________________________________

                              ______
                           /    \
                           /       \
                           /       \
                           \ /\ /
                           \  /  \  /
                           \/ /\ \/
                              /  \
                              /____\

            ______________________________________
            |                                     |
            |          AutoGrid 4.2.2          |
            |                                     |
            |       Garrett M. Morris, TSRI    |
            |          Ruth Huey, TSRI          |
            |       David S. Goodsell, TSRI    |
            |       Arthur J. Olson, TSRI       |
            |                                     |
            |       (C) 1989-2009, TSRI          |
            | The Scripps Research Institute    |
            |______________________________________|

            ______________________________________
            |                                     |
            | Calculation of van der Waals, H-Bond,|
            | Electrostatic Potential Energy, &  |
            | Desolvation Free Energy Grid Maps  |
            |          for AutoDock          |
            | For help, email autodock@scripps.edu |
            |______________________________________|

                        $Revision: 1.72 $

Maximum number of maps that can be computed = 16 (defined by MAX_MAPS in "autocomm.h"

.

This file was created at: 4:16 01" p.m., 12/01/2009
               using: "192bc95cf405430"

Setting up parameter library with AutoDock default Unbound_Same_As_Bound values.

Free energy coefficient for the van der Waals term = 0.1662

Free energy coefficient for the H-bonding term    = 0.1209

Free energy coefficient for the electrostatic term = 0.1406

Free energy coefficient for the desolvation term = 0.1322

Free energy coefficient for the torsional term    = 0.2983

Parameters for the atom type "H" were initialised with the following default values:

R-eqm = 2.00 Angstrom,  weighted epsilon = 0.003,
At.frag.vol. = 0.000,  At.solv.par. = 0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 3

Parameters for the atom type "HD" were initialised with the following default values:

R-eqm = 2.00 Angstrom,  weighted epsilon = 0.003,
At.frag.vol. = 0.000,  At.solv.par. = 0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 2,  bond index = 3

Parameters for the atom type "HS" were initialised with the following default values:

R-eqm = 2.00 Angstrom,  weighted epsilon = 0.003,
At.frag.vol. = 0.000,  At.solv.par. = 0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 1,  bond index = 3

Parameters for the atom type "C" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "A" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "N" were initialised with the following default values:

R-eqm = 3.50 Angstrom,  weighted epsilon = 0.027,
At.frag.vol. = 22.449,  At.solv.par. = -0.002,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 1

Parameters for the atom type "NA" were initialised with the following default values:

R-eqm = 3.50 Angstrom,  weighted epsilon = 0.027,
At.frag.vol. = 22.449,  At.solv.par. = -0.002,
Hb R-eqm = 1.900,  weighted Hb epsilon = 0.604,
Hb type = 4,  bond index = 1

Parameters for the atom type "NS" were initialised with the following default values:

R-eqm = 3.50 Angstrom,  weighted epsilon = 0.027,
At.frag.vol. = 22.449,  At.solv.par. = -0.002,
Hb R-eqm = 1.900,  weighted Hb epsilon = 0.604,
Hb type = 3,  bond index = 1

Parameters for the atom type "OA" were initialised with the following default values:

R-eqm = 3.20 Angstrom,  weighted epsilon = 0.033,
At.frag.vol. = 17.157,  At.solv.par. = -0.003,
Hb R-eqm = 1.900,  weighted Hb epsilon = 0.604,
Hb type = 5,  bond index = 2

Parameters for the atom type "OS" were initialised with the following default values:

R-eqm = 3.20 Angstrom,  weighted epsilon = 0.033,
At.frag.vol. = 17.157,  At.solv.par. = -0.003,
Hb R-eqm = 1.900,  weighted Hb epsilon = 0.604,
Hb type = 3,  bond index = 2

Parameters for the atom type "F" were initialised with the following default values:

R-eqm = 3.09 Angstrom,  weighted epsilon = 0.013,
At.frag.vol. = 15.448,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Mg" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.145,
At.frag.vol. = 1.560,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "MG" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.145,
At.frag.vol. = 1.560,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "P" were initialised with the following default values:

R-eqm = 4.20 Angstrom,  weighted epsilon = 0.033,
At.frag.vol. = 38.792,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 5

Parameters for the atom type "SA" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.033,
At.frag.vol. = 33.510,  At.solv.par. = -0.002,
Hb R-eqm = 2.500,  weighted Hb epsilon = 0.121,
Hb type = 5,  bond index = 6

Parameters for the atom type "S" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.033,
At.frag.vol. = 33.510,  At.solv.par. = -0.002,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 6

Parameters for the atom type "Cl" were initialised with the following default values:

R-eqm = 4.09 Angstrom,  weighted epsilon = 0.046,
At.frag.vol. = 35.824,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "CL" were initialised with the following default values:

R-eqm = 4.09 Angstrom,  weighted epsilon = 0.046,
At.frag.vol. = 35.824,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Ca" were initialised with the following default values:

R-eqm = 1.98 Angstrom,  weighted epsilon = 0.091,
At.frag.vol. = 2.770,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "CA" were initialised with the following default values:

R-eqm = 1.98 Angstrom,  weighted epsilon = 0.091,
At.frag.vol. = 2.770,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Mn" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.145,
At.frag.vol. = 2.140,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "MN" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.145,
At.frag.vol. = 2.140,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Fe" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.002,
At.frag.vol. = 1.840,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "FE" were initialised with the following default values:

R-eqm = 1.30 Angstrom,  weighted epsilon = 0.002,
At.frag.vol. = 1.840,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Zn" were initialised with the following default values:

R-eqm = 1.48 Angstrom,  weighted epsilon = 0.091,
At.frag.vol. = 1.700,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "ZN" were initialised with the following default values:

R-eqm = 1.48 Angstrom,  weighted epsilon = 0.091,
At.frag.vol. = 1.700,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Br" were initialised with the following default values:

R-eqm = 4.33 Angstrom,  weighted epsilon = 0.065,
At.frag.vol. = 42.566,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "BR" were initialised with the following default values:

R-eqm = 4.33 Angstrom,  weighted epsilon = 0.065,
At.frag.vol. = 42.566,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "I" were initialised with the following default values:

R-eqm = 4.72 Angstrom,  weighted epsilon = 0.091,
At.frag.vol. = 55.059,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 4

Parameters for the atom type "Z" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "G" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "GA" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "J" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

Parameters for the atom type "Q" were initialised with the following default values:

R-eqm = 4.00 Angstrom,  weighted epsilon = 0.025,
At.frag.vol. = 33.510,  At.solv.par. = -0.001,
Hb R-eqm = 0.000,  weighted Hb epsilon = 0.000,
Hb type = 0,  bond index = 0

GPF> receptor 3B9N.pdbqs                # macromolecule

autogrid4: ERROR:  can't find or open receptor PDBQT file "3B9N.pdbqs".

autogrid4: ERROR:  Unsuccessful completion.

Receptor Input File : 3B9N.pdbqs

Receptor Atom Type Assignments:

autogrid4: ERROR:  can't find or open receptor PDBQT file "3B9N.pdbqs".

autogrid4: ERROR:  Unsuccessful completion.

[ Last edited by dongdyp on 2009-12-1 at 17:14 ]

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