[gmx-users] Free energy tutorial 6

murat özçelik mehmet63900 at hotmail.com
Sun Jan 29 09:59:12 CET 2012

hi! again..
ı  collect all .xvg files into a single file.. and run g_bar 
g_bar -f md.xvg -o -oi -oh
the program gave me below result

hayalet at ubuntu:~/Masaüstü$ g_bar -f md.xvg -o -oi -oh
                         :-)  G  R  O  M  A  C  S  (-:

                 Good ROcking Metal Altar for Chronical Sinners

                            :-)  VERSION 4.5.5  (-:

        Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
      Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, 
        Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, 
           Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, 
                Michael Shirts, Alfons Sijbers, Peter Tieleman,

               Berk Hess, David van der Spoel, and Erik Lindahl.

       Copyright (c) 1991-2000, University of Groningen, The Netherlands.
            Copyright (c) 2001-2010, The GROMACS development team at
        Uppsala University & The Royal Institute of Technology, Sweden.
            check out http://www.gromacs.org for more information.

         This program is free software; you can redistribute it and/or
          modify it under the terms of the GNU General Public License
         as published by the Free Software Foundation; either version 2
             of the License, or (at your option) any later version.

                                :-)  g_bar  (-:

Option     Filename  Type         Description
  -f         md.xvg  Input, Opt!, Mult. xvgr/xmgr file
  -g       ener.edr  Input, Opt., Mult. Energy file
  -o        bar.xvg  Output, Opt! xvgr/xmgr file
 -oi     barint.xvg  Output, Opt! xvgr/xmgr file
 -oh  histogram.xvg  Output, Opt! xvgr/xmgr file

Option       Type   Value   Description
-[no]h       bool   no      Print help info and quit
-[no]version bool   no      Print version info and quit
-nice        int    0       Set the nicelevel
-[no]w       bool   no      View output .xvg, .xpm, .eps and .pdb files
-xvg         enum   xmgrace  xvg plot formatting: xmgrace, xmgr or none
-b           real   0       Begin time for BAR
-e           real   -1      End time for BAR
-temp        real   -1      Temperature (K)
-prec        int    2       The number of digits after the decimal point
-nbmin       int    5       Minimum number of blocks for error estimation
-nbmax       int    5       Maximum number of blocks for error estimation
-nbin        int    100     Number of bins for histogram output

md.xvg: 0.0 - 5000.0; lambda = 1.000
    foreign lambdas: 0.000 (5250021 pts) 0.050 (5250021 pts)

Writing histogram to histogram.xvg

Back Off! I just backed up histogram.xvg to ./#histogram.xvg.1#

No results to calculate.
hayalet at ubuntu:~/Masaüstü$ 

Where I am doing wrong

please help me .. thanks..

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120129/c13ccb7d/attachment.html>

More information about the gromacs.org_gmx-users mailing list