[gmx-users] trjconv ndec not working

[Eric Smoll]

Paul and Mark,

Thanks for the reply! Good to know I wasn't doing anything wrong.

Best,
Eric

On Tue, Apr 17, 2018 at 10:08 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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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> > >>
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> > posting!
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