[gmx-users] g_wham error

[mircial at sjtu.edu.cn]

Dear All:

        I did some umbrella sampling and got series of .pdo files. I  
want to calculate potential of mean force (PMF) by g_wham command.  
However I encount some problems:

     when I input the following command:

                               g_wham pull.pdo -o xx.xvg -hist xx2.xvg  
-temp 300

the programme give me the following errors:


                                        :-)  G  R  O  M  A  C  S  (-:

                Giving Russians Opium May Alter Current Situation

                             :-)  VERSION 3.3.3  (-:


       Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
        Copyright (c) 1991-2000, University of Groningen, The Netherlands.
              Copyright (c) 2001-2008, The GROMACS development team,
             check out http://www.gromacs.org for more information.

          This program is free software; you can redistribute it and/or
           modify it under the terms of the GNU General Public License
          as published by the Free Software Foundation; either version 2
              of the License, or (at your option) any later version.

                                 :-)  g_wham  (-:

Option     Filename  Type         Description
------------------------------------------------------------
   -o         xx.xvg  Output       xvgr/xmgr file
-hist       xx2.xvg  Output       xvgr/xmgr file

Option       Type   Value   Description
------------------------------------------------------
-[no]h       bool   no      Print help info and quit
-nice        int    0       Set the nicelevel
-[no]w       bool   no      View output xvg, xpm, eps and pdb files
-[no]xvgr    bool   yes     Add specific codes (legends etc.) in the output
                             xvg files for the xmgrace program
-min         real   0       Minimum coordinate in profile
-max         real   0       Maximum coordinate in profile
-bins        int    100     Number of bins in profile
-[no]prof    bool   yes     Only calculate min and max
-temp        real   300     Temperature
-[no]flip    bool   no      Combine halves of profile
-tol         real   0.01    Tolerance

Opening file pull.pdo.

gunzip: stdin: not in gzip format

-------------------------------------------------------
Program g_wham, VERSION 3.3.3
Source code file: gmx_wham.c, line: 89

Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------



Since it remained me that pull.pdo is not in gzip format, i compress  
the fill by gzip command of linux system, and got pull.pdo.gz file,  
then i input

                              g_wham pull.pdo.gz  -o xx.xvg -hist  
xx2.xvg -temp 300


it still give me the following errors:
                          :-)  G  R  O  M  A  C  S  (-:

                    Good gRace! Old Maple Actually Chews Slate

                             :-)  VERSION 3.3.3  (-:


       Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
        Copyright (c) 1991-2000, University of Groningen, The Netherlands.
              Copyright (c) 2001-2008, The GROMACS development team,
             check out http://www.gromacs.org for more information.

          This program is free software; you can redistribute it and/or
           modify it under the terms of the GNU General Public License
          as published by the Free Software Foundation; either version 2
              of the License, or (at your option) any later version.

                                 :-)  g_wham  (-:

Option     Filename  Type         Description
------------------------------------------------------------
   -o         xx.xvg  Output       xvgr/xmgr file
-hist       xx2.xvg  Output       xvgr/xmgr file

Option       Type   Value   Description
------------------------------------------------------
-[no]h       bool   no      Print help info and quit
-nice        int    0       Set the nicelevel
-[no]w       bool   no      View output xvg, xpm, eps and pdb files
-[no]xvgr    bool   yes     Add specific codes (legends etc.) in the output
                             xvg files for the xmgrace program
-min         real   0       Minimum coordinate in profile
-max         real   0       Maximum coordinate in profile
-bins        int    100     Number of bins in profile
-[no]prof    bool   yes     Only calculate min and max
-temp        real   300     Temperature
-[no]flip    bool   no      Combine halves of profile
-tol         real   0.01    Tolerance

Opening file pull.pdo.gz.

-------------------------------------------------------
Program g_wham, VERSION 3.3.3
Source code file: gmx_wham.c, line: 89

Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------


Since it remaind me that, "This does not appear to be a valid pdo  
file", so does my .pdo file has some errors?

I past the head of the .pdo file in the following:



# UMBRELLA	3.0
# Component selection: 1 1 1
# nSkip 1
# Ref. Group ''
# Nr. of pull groups 1
# Group 1 'RIM'  Umb. Pos. 3.248000 4.042000 6.703000  Umb. Cons.  
4500.000000 4500.000000 4500.000000
#####
0.000000	-0.008039	0.030365	0.047038
0.002000	-0.007788	0.030589	0.046546
0.004000	-0.008109	0.030091	0.044898
0.006000	-0.008317	0.029740	0.043540
0.008000	-0.008357	0.029604	0.042659
0.010000	-0.008538	0.029289	0.041361
0.012000	-0.008690	0.029013	0.040120
0.014000	-0.008694	0.028929	0.039281
0.016000	-0.008703	0.028839	0.038380
.........................................


Does anyone can give me some advise on how to use g_wham command?
any help is appreciate, thank you in advance.


                            R-X  Gu