Hi Mark,<br> when I give only one file in the input for g_wham,<br> <br>g_wham -o pmf.xvg -hist pull1.pdo ,<br><br>It asks me to give a series of inputs.The error which I get is<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>-------------------------------------------------------
<br>Program g_wham, VERSION 3.3.1<br>Source code file: gmx_wham.c, line: 314<br><br>Fatal error:<br>You need to specify a series of pdo files as input<br>---------------------------------------------------<br><br>Appreciate your
help.Thanks,<br>SK<br><br><br><br><br><br><br><br><div><span class="gmail_quote">On 7/3/07, <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 Mark,<br>> Appreciate your immediate response.You can find the input and
<br>> the<br>> error below:<br>> g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo pull5.pdo<br><br>g_wham -h suggests that -hist won't accept multiple input files. Only a<br>few GROMACS utilities will do magic concatenation for you. Have a look at
<br>the file format and see what you need to do with a text editor or command<br>line tools.<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>Does g_wham -o pmf.xvg -hist pull1.pdo work?<br><br>Mark<br><br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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