[gmx-users] precision of input gro file

[Yu Ogawa]

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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