[gmx-users] inconsistency in xvg file
mark.j.abraham at gmail.com
Tue Apr 30 08:59:41 CEST 2019
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?
On Tue, 30 Apr 2019 at 08:53, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 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.
> 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
>> how it is affecting my result?
>> Can anyone help me?
>> Thanks and regards,
>> Dhrubajyoti Maji
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