[gmx-users] Format of xvg file

SHYANTANI MAITI shyantani.maiti at gmail.com
Tue Jul 17 14:37:29 CEST 2018


Dear all,
What should be the format of xvg file for calculating the time correlation
function in gromacs?
I am using this format(1st and 3rd column are the time steps)
0 -1.73312   0 5.43112
2 -0.84264   2 8.65560
4 -0.89785   4 2.14901
6 1.61325    6 2.87340
8 -2.32500   8 0.48249
10 1.82224   10 -1.97349
12 -4.46258  12 -7.37206
14 -1.92328  14 -3.90647
16 1.59936   16 -2.36261
18 4.20724   18 -4.91194
20 2.94238   20 0.93495

The output is coming as
     0.000     1.00000
     2.000     0.14903
     4.000     0.02809
     6.000    -0.53731
     8.000    -0.13294
    10.000     0.01311
&
     0.000     1.00000
     2.000     0.80000
     4.000     0.56667
     6.000     0.30000
     8.000     0.00000
    10.000    -0.33333
&
     0.000     1.00000
     2.000     0.65426
     4.000     0.38859
     6.000     0.18424
     8.000    -0.28270
    10.000    -0.77704
&
The other frames are missing..can you please suggest the exact file format
of xvg file to compute time correlation function?

-- 
Best regards,
*Shyantani Maiti*


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