[gmx-users] inconsistency in xvg file

[Mark Abraham]

Hi,

The code for gmx msd looks fine - the time column can write ten characters
which means the problem is elsewhere. What does gmx trjconv -dump 10000.04
report for your trajectory?

Mark

On Tue, 30 Apr 2019 at 08:53, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> 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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>