On 1/02/2012 1:05 AM, dina dusti wrote:
Dear Gromacs specialists,
Can you help me about g_dist?
I have a micelle system, I want to obtain distance between center of
mass of micelle with the last of carbon bounded to head group in
surfactant.
It should be near 2.2 but when I did "g_dist -f md.xtc -s md.tpr -b
150000 -o dist.xvg" and then selected micelle and the last carbon
bounded to head group, respectively , and next did "g_analyze -f
dist.xvg -av" it give me :
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 5.324286e-02 2.182349e-02 3.984406e-04 0.287 0.064
SS2 -2.000683e-04 3.327947e-02 6.075972e-04 0.045 -0.036
SS3 -6.405102e-04 3.270624e-02 5.971315e-04 0.001 -0.052
SS4 -2.777796e-04 3.366480e-02 6.146323e-04 0.016 -0.013
What should I do for obtain correct distance?
You've analyzed a data set with four distributions, but you'll have to
go back to the column labels of dist.xvg to work out how to interpret
the statistics of each distribution. It looks to me like your index
groups are not the ones you thought they were.
Mark
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