[gmx-users] trjconv ndec not working

[Mark Abraham]

Hi,

What Paul said agrees with my memory, but I'd not found time to check that
yet. We should indeed fix the docs.

Mark

On Tue, Apr 17, 2018, 16:42 Paul Bauer <paul.bauer.q at gmail.com> wrote:

> Hello Eric,
>
> I had a look at the code for writing gro files and it looks to me that
> it is only able to write three decimal places there.
> There is a comment in the code that mentions that writing other
> precisions has been removed.
> This means that we need to update the man page text to not be confusing.
>
> Cheers
>
> Paul
>
>
> On 2018-04-15 17:45, Eric Smoll wrote:
> > Hello Joe,
> >
> > Thanks for the reply. Sorry if I was not clear. I provide a gro file
> with high precision (7 decimal places). For some reason, the output gro
> always has three decimal places. The manual   for trjconv suggests that the
> output should have 7 decimal places.
> >
> > Best,
> > Eric
> >
> >> On Apr 15, 2018, at 4:00 AM, Joe Jordan <e.jjordan12 at gmail.com> wrote:
> >>
> >> Are you trying to write from an xtc file? If so, does it have the
> necessary
> >> precision?
> >>
> >>> On Sun, Apr 15, 2018 at 4:53 AM, Eric Smoll <ericsmoll at gmail.com>
> wrote:
> >>>
> >>> Hello Gromacs Users,
> >>>
> >>> I am using Gromacs 2018.1.
> >>>
> >>> The manual page for gmx trjconv states the number of decimal places in
> the
> >>> output of a gro file is taken from the number of decimal places in the
> >>> input unless the ndec flag is set. The ndec flag can be used to
> increase
> >>> precision in the output.
> >>>
> >>> However, providing trjconv a gro file with increased coordinate
> precision
> >>> (7 decimal places) does not increase the precision of the output gro
> file.
> >>> Also, the ndec flag has no impact on the output precision.
> >>>
> >>> My input gro is written as follows:
> >>>
> >>> comment
> >>> 10
> >>>     1ABC     C1    1  -0.1204914  -0.0759159  -0.0131147
> >>> ...etc.
> >>>
> >>> trconv does not complain about this file format and creates a normal,
> three
> >>> decimal
> >>> gro file as output.
> >>>
> >>> Has this feature been removed?
> >>>
> >>> Best,
> >>> Eric
> >>> --
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> >>>
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> >>
> >>
> >> --
> >> Joe Jordan
> >> --
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