Hi, I have been trying to follow the tutorial http://www.dillgroup.ucsf.edu/group/wiki/index.php/Free_Energy:_Tutorial by David Mobley to reproduce the solvation energy for methane in water. I followed the instructions and got the solvation energy in good agreement with the answer in the tutorial. But I noticed that the fluctuation for every dgdl is very large. The numbers are attatched below. I have read the thread in the mailling list about the error thing: http://www.gromacs.org/pipermail/gmx-users/2007-May/027333.html and http://www.gromacs.org/pipermail/gmx-users/2007-May/027237.html, but still I am very confused about the error and fluctuation. If the fluctuation is so large, how well can we trust the solvation energy we got? Thanks a lot in advance for your comment.
lambda dgdl fluctuation 0.0 4.713 11.426 0.1 2.209 13.584 0.2 0.534 14.920 0.3 -1.333 16.274 0.4 -3.944 18.264 0.5 -7.992 21.191 0.6 -17.773 27.100 0.7 -28.915 25.747 0.8 -24.6079 14.5232 0.9 -11.135 7.6318 1.0 -0.0948 4.337 Jianhui Biocomputation and bioinformatics Department of Physics Rensselaer Polytechnic Institute
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