[gmx-users] inconsistency in xvg file

[Mark Abraham]

Hi,

It looks like the tool is rounding before the values are written to a field
that is using a fixed maximum number of characters (which it should not
do). The underlying numbers are still going up by 0.2, but the rounding is
poor. I will investigate fixing it.

Mark

On Tue, 30 Apr 2019 at 08:11, Dhrubajyoti Maji <dmaji43 at gmail.com> wrote:

> Dear GROMACS users,
>                     I am using gromacs-2018.3. My system is molten
> acetamide. Run time is 50 ns and sampling frequency is 20 fs. I have
> calculated MSD from gmx msd command. The msd.xvg file initially contain
> timestep of 0.02 ps but from 10000 ps it looks something like this:
>    9999.96     19.9453
>    9999.98     19.9458
>      10000     19.9464
>      10000     19.9469
>      10000      19.947
>    10000.1      19.947
>    10000.1     19.9467
>    10000.1     19.9464
>    10000.1     19.9461
>    10000.1      19.946
>    10000.2     19.9459
>      and so on upto 50000 ps. I can't  understand why is this happening and
> how it is affecting my result?
> Can anyone help me?
> Thanks and regards,
> Dhrubajyoti Maji
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