[gmx-users] precision of input gro file

[Mark Abraham]

Hi,

Usually one doesn't need a higher precision text file. The g96 format does
work for this, but you should probably be using a real trajectory or
checkpoint format for whatever you are trying to do. That would have been
good to describe, rather than assuming the form of the solution ;-)

Mark

On Thu, 15 Jun 2017 13:10 Yu Ogawa <ayogwa at gmail.com> wrote:

> Hi Eric,
> Thanks for replying.
>
> I may be wrong, but what I understand from the online manual is that we
> have a higher precision in MD calculation (as in trr file). I am not sure
> if grompp recognizes a higher precision than 3 decimal places.
>
> When I did editconf with a gro file with higher precision as an input, I
> got an output gro file with coordinates rounded to 3 decimal places. So I
> am a bit doubtful if it's the case with the grompp program.
>
>
> 2017-06-15 11:49 GMT+01:00 Eric Smoll <ericsmoll at gmail.com>:
>
> > Hello Yu,
> >
> > Read this carefully.
> >
> > http://manual.gromacs.org/online/gro.html
> >
> > As far as I know, Gromacs will accept gro files with high precision if
> the
> > input file follows this format.
> >
> > Best,
> > Eric
> >
> > > On Jun 15, 2017, at 4:33 AM, Yu Ogawa <ayogwa at gmail.com> wrote:
> > >
> > > Hello gmx users,
> > > Can we increase a precision of input structure file more than 3 decimal
> > > places?
> > > Thank you for your help!
> > > Yu
> > > --
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