Hey Mark,<br> Appreciate your immediate response.You can find the input and the error below:<br>g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo pull5.pdo <br> <br> :-) g_wham (-:
<br><br>Option Filename Type Description<br>------------------------------------------------------------<br> -o pmf.xvg Output xvgr/xmgr file<br>-hist pull1.pdo.xvg Output xvgr/xmgr file
<br><br> Option Type Value Description<br>------------------------------------------------------<br> -[no]h bool no Print help info and quit<br> -nice int 0 Set the nicelevel<br> -[no]w bool no View output xvg, xpm, eps and pdb files
<br> -[no]xvgr bool yes Add specific codes (legends etc.) in the output<br> xvg files for the xmgrace program<br> -min real 0 Minimum coordinate in profile<br> -max real 0 Maximum coordinate in profile
<br> -bins int 100 Number of bins in profile<br> -[no]prof bool yes Only calculate min and max<br> -temp real 298 Temperature<br> -[no]flip bool no Combine halves of profile<br> -tol real
0.01 Tolerance<br><br>Opening file pull2.pdo.<br><br>gunzip: stdin: not in gzip format<br>-------------------------------------------------------<br>Program g_wham, VERSION 3.3.1<br>Source code file: gmx_wham.c, line: 90
<br><br>Fatal error:<br>This does not appear to be a valid pdo file<br>-------------------------------------------------------<br><br>Thanks ,<br>S.K<br><br><br><br><div><span class="gmail_quote">On 7/2/07, <b class="gmail_sendername">
Mark Abraham</b> <<a href="mailto:mark.abraham@anu.edu.au">mark.abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> Hey All,<br>> I am trying to use g_wham command to compute PMF.Can anyone please let<br>> me know how to use that command?<br><br>Well there's g_wham -h and the section on WHAMin the manual...<br><br>> When I try giving the input files sequentially like
<br>><br>> g_wham -o PMF.XVG -hist pull1.pdo pull2.pdo pull3.pdo,<br>><br>> there is an error message saying, that it is not a valid input file<br>> format.<br><br>Please be specific about the error message and the file that caused it.
<br>Computers are precise, and you should be also in describing their<br>responses to your inputs.<br><br>Mark<br><br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">
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