Hey Arneh,
         I did the same way as you told me to do so.
I collected all my *.pdo files into one directory and then using gzip *.pdo
,zipped those files.
Then I used the command line as
g_wham *.gz -bins 1500 -temp 298 -o pmf.xvg
I still get the same error which is as follows:

 :-)  g_wham  (-:

Option     Filename  Type         Description
------------------------------------------------------------
 -o    profile.xvg  Output       xvgr/xmgr file
-hist     histo.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   1000  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

Opening file pull1.pdo.gz.
-------------------------------------------------------
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



Can you please let me know how to handle this???
Appreciate your help.

Thanks,
SK

-------------------------------------------------------




On 7/3/07, Arneh Babakhani <[EMAIL PROTECTED]> wrote:

You have to collect all of the pdo files into one directory (and so you'll
have to rename them if they all have identical names).  Then zip them
using gzip: gzip *.pdo

Then you can use the g_wham code, something like:
g_wham *.gz -bins 1000 -temp 300 -auto



>> 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
>
> _______________________________________________
> gmx-users mailing list    gmx-users@gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before
posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to [EMAIL PROTECTED]
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>

_______________________________________________
gmx-users mailing list    gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

_______________________________________________
gmx-users mailing list    gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Reply via email to