[gmx-users] screen output and total drift

Ahmet yıldırım ahmedo047 at gmail.com
Wed Feb 25 23:37:03 CET 2015

Dear users,

I want to check in the script whether dH/dLambda sets are converged at md
step while running free energy jobs. For this I need to check standart
deviation and total drift of each data at md step.

1) To get standart deviation, I used this command: g_analyze -f dHdL.xvg. I
got the following output on screen. But Gromacs doesn't print it to any
file. How can I print this screen output to any output file? (except this
command g_analyze -f dHdL.xvg &> out.xvg).

                                      std. dev.    relative deviation of
                       standard       ---------   cumulants from those of
set      average       deviation      sqrt(n-1)   a Gaussian distribition
                                                      cum. 3   cum. 4
SS1   2.228762e+03   3.679138e+01   1.645361e+00       0.022   -0.039
SS2  -1.184117e+02   8.023681e+01   3.588299e+00      -0.329    0.148
SS3   8.827106e+00   6.087435e+00   2.722384e-01       0.630    0.126
SS4  -8.826930e-02   6.087536e-02   2.722429e-03      -0.630    0.126
SS5   0.000000e+00   0.000000e+00   0.000000e+00       0.000    0.000
SS6   1.324092e-01   9.131274e-02   4.083630e-03       0.630    0.126
SS7   5.212384e+01   7.448374e-02   3.331014e-03      -0.139   -0.071

2) And how can I get total drift for each data set in dHdL.xvg file using
Gromacs? Is it possible?

Ahmet Yıldırım

More information about the gromacs.org_gmx-users mailing list