[gmx-users] 1-D free energy plots using g_sham

[richa]

Hi all,

I wanted to know, if we can plot one dimensional free energy surfaces along
the dihedral angles (or any other variable) of alanine di peptide using
g_sham utility of gromacs.
Although I have already tried to plot the 1-D FES, using the command:
g_sham -f file.xvg -dist ener.xvg -notime

I'm not able to interpret the output file (ener.xvg) properly. What do the
columns of the file signify?
    0  6.64884e+00  0.00000e+00  1.18886e+01
    1  7.31465e+00  0.00000e+00  1.12228e+01
    2  1.01060e+01  0.00000e+00  8.43147e+00
    3  1.32323e+01  0.00000e+00  5.30516e+00
    4  1.37136e+01  0.00000e+00  4.82386e+00
    5  1.62660e+01  0.00000e+00  2.27146e+00
    6  1.85375e+01  0.00000e+00  9.53674e-07
    7  1.75323e+01  0.00000e+00  1.00514e+00
    8  1.43114e+01  0.00000e+00  4.22602e+00
    9  1.51009e+01  0.00000e+00  3.43658e+00
   10  9.65403e+00  0.00000e+00  8.88344e+00
   11  6.27844e+00  0.00000e+00  1.22590e+01
   12  3.88477e+00  0.00000e+00  1.46527e+01
   13  2.41910e+00  0.00000e+00  1.61184e+01
   14  1.91590e+00  0.00000e+00  1.66216e+01
   15  2.32423e+00  0.00000e+00  1.62132e+01
   16  2.99187e+00  0.00000e+00  1.55456e+01
   17  3.33564e+00  0.00000e+00  1.52018e+01
   18  3.99115e+00  0.00000e+00  1.45463e+01
   19  4.44382e+00  0.00000e+00  1.40936e+01
   20  5.44056e+00  0.00000e+00  1.30969e+01
   21  6.47099e+00  0.00000e+00  1.20665e+01
   22  6.75345e+00  0.00000e+00  1.17840e+01
   23  6.88511e+00  0.00000e+00  1.16524e+01
   24  5.56308e+00  0.00000e+00  1.29744e+01
   25  3.62964e+00  0.00000e+00  1.49078e+01
   26  2.01501e+00  0.00000e+00  1.65225e+01
   27  6.61140e-01  0.00000e+00  1.78763e+01
   28  0.00000e+00  0.00000e+00  1.85375e+01
   29  2.11306e-01  0.00000e+00  1.83262e+01
   30  1.56937e+00  0.00000e+00  1.69681e+01
   31  4.86484e+00  0.00000e+00  1.36726e+01

If not g_sham, is there any other utility that we can use to get the 1
dimensional free energy plots along different variables?

Thanks in advance
Richa 

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