[gmx-users] Format of xvg file

[Mark Abraham]

Hi,

Generally there is useful information in the header of the .xvg file, which
people might be able to help interpret. They will also want to know what
command you ran, and from what version of GROMACS, because these things can
vary over time.

Mark

On Tue, Jul 17, 2018 at 2:37 PM SHYANTANI MAITI <shyantani.maiti at gmail.com>
wrote:

> 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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