Hi Mark,
        when I give only one file in the input for g_wham,

g_wham -o pmf.xvg -hist pull1.pdo ,

It asks me to give a series of inputs.The error which I get is
   :-)  g_wham  (-:

Option     Filename  Type         Description
------------------------------------------------------------
 -o        pmf.xvg  Output       xvgr/xmgr file
-hist pull1.pdo.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    298  Temperature
  -[no]flip   bool     no  Combine halves of profile
       -tol   real   0.01  Tolerance

-------------------------------------------------------
Program g_wham, VERSION 3.3.1
Source code file: gmx_wham.c, line: 314

Fatal error:
You need to specify a series of pdo files as input
---------------------------------------------------

Appreciate your help.Thanks,
SK







On 7/3/07, Mark Abraham <[EMAIL PROTECTED]> wrote:

> Hey Mark,
>           Appreciate your immediate response.You can find the input and
> the
> error below:
> g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo
pull5.pdo

g_wham -h suggests that -hist won't accept multiple input files. Only a
few GROMACS utilities will do magic concatenation for you. Have a look at
the file format and see what you need to do with a text editor or command
line tools.

> Opening file pull2.pdo.
>
> gunzip: stdin: not in gzip format
> -------------------------------------------------------
> Program g_wham, VERSION 3.3.1
> Source code file: gmx_wham.c, line: 90
>
> Fatal error:
> This does not appear to be a valid pdo file
> -------------------------------------------------------

Does g_wham -o pmf.xvg -hist pull1.pdo work?

Mark

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