[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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