Hi People,<BR><BR>I have checked already all (37) topics about g_wham in<BR>our blog and I have tried different options to use<BR>this gromacs option in order to obtain my *.xvg files<BR>(relate to options -o and -hist of g_wham). But, I<BR>still can not obtain my first PMF of this very useful<BR>and nice gromacœ application.<BR><BR>So, I want to ask for help:<BR><BR>PLEASE, May you help me in figure out where is the<BR>error with g_wham?<BR><BR>Of course, That I have tried with several examples,<BR>next ones are the most relevant ones. (According to:<BR><A href="http://wiki.gromacs.org/index.php/Manual:g_wham_3.3.2" target=_blank><SPAN class=yshortcuts id=lw_1199398115_0><FONT color=#003399>http://wiki.gromacs.org/index.php/Manual:g_wham_3.3.2</FONT></SPAN></A>)<BR><BR>Also, I have paste a copy of the header of pull_1.pdo <BR>and pull.ppa files.<BR><BR>PLEASE, Help me to figure out this problem as is<BR>normal, I need to obtain results in order to well<BR>development of my
thesis.<BR><BR><BR>Thanks a lot in advance.<BR>AND OF COURSE: HAPPY NEW YEAR 2008 FOR US. :D<BR><BR>DAVID RINCON.<BR><BR><BR><BR>*******************************TEST<BR>1********************************************<BR>g_wham pull_1 ... pull_10 -o pepe.xvg -hist papa.xvg<BR>#################################################################################<BR>-------------------------------------------------------<BR>Program g_wham, VERSION 3.3<BR>Source code file: gmx_wham.c, line: 317<BR><BR>Fatal error:<BR>Unable to open file pull_1.<BR>-------------------------------------------------------<BR>*******************************TEST<BR>2********************************************<BR>g_wham pull_1.pdo ... pull_10.pdo -o pepe.xvg -hist<BR>papa.xvg<BR>#################################################################################<BR>gunzip: stdin: not in gzip format<BR>-------------------------------------------------------<BR>Program g_wham, VERSION
3.3<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>*******************************TEST<BR>3********************************************<BR>g_wham pull_1.pdo.gz ... pull_10.pdo.gz -o pepe.xvg<BR>-hist papa.xvg<BR>#################################################################################<BR>-------------------------------------------------------<BR>Program g_wham, VERSION 3.3<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>*******************************TEST<BR>4********************************************<BR>g_wham pull_1.pdo ... pull_10.pdo -o pepe.xvg -hist<BR>papa.xvg -bins 1000 -temp 300 -w -bins 1000 -noprof<BR>#################################################################################<BR>gunzip:
stdin: not in gzip format<BR>-------------------------------------------------------<BR>Program g_wham, VERSION 3.3<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>*******************************HEADER .pdo<BR>FILE**********************************<BR>head pull_1.pdo<BR>#################################################################################<BR># UMBRELLA 3.0<BR># Component selection: 0 0 1<BR># nSkip 1<BR># Ref. Group 'AAA'<BR># Nr. of pull groups 1<BR># Group 1 'BBB' Umb. Pos. 0.500000 Umb. Cons.<BR>4.000000<BR>#####<BR>0.000000 -0.799686<BR>0.002000 -0.799496<BR>0.004000
-0.799307<BR>********************************pull.ppa<BR>FILE************************************<BR>cat pull.ppa<BR>#################################################################################<BR>verbose = no<BR>runtype = umbrella<BR>ngroups = 2<BR>group_1 = AAA<BR>group_2 = BBB<BR>reference_group = BBB<BR>reftype =
com<BR>reflag = 1<BR>pulldim = N N Y<BR>k1 = 2.<BR>pos1 = 1.5 1.5 .25<BR>pos2 = 1.5.1.5 2.75<BR>*********************************************************************************<BR><BR><p> 
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