[gmx-users] calculate change in delta G of folding due to mutation

Tushar Ranjan Moharana tusharranjanmoharana at gmail.com
Tue Apr 19 11:35:09 CEST 2016

Hi all,
I want to calculate change in delta G of folding due to mutation. I found a
nice tutorial at:

But after completion I got  everything 0.

Calculating the integral using the trapezium rule
Integral 1     0.00000  +/-    0.00000
                                      std. dev.    relative deviation of
                       standard       ---------   cumulants from those of
set      average       deviation      sqrt(n-1)   a Gaussian distribition
                                                      cum. 3   cum. 4
SS1   0.000000e+00   0.000000e+00   0.000000e+00       0.000    0.000

in my .xvg file Y axis is completely 0 (X axis is time). The mutations
predicted by Rosetta showed 70 REU improvement. I think I am going
somewhere wrong.
It will be a great help if someone can help me in finding my mistake.

Thanks a lot.

"A society with free knowledge is better than a society with free food"

Tushar Ranjan Moharana
B. Tech, NIT Warangal
Ph D Student, CCMB

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