[gmx-users] Different results from gmx rms

[Dawid das]

Hi,
well actually I used the same file to make minimize.tpr

Dawid

2018-03-24 20:51 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Hi,
>
> That depends on what you used to make minimize.tpr. If it's different from
> the gro file then the rmsd will differ.
>
> Mark
>
> On Sat, Mar 24, 2018, 20:32 Dawid das <addiw7 at googlemail.com> wrote:
>
> > Dear Gromacs Users,
> >
> > I get a bit different RMS when I use either minimize.tpr or
> > start-crystal-structure.gro as a reference structure.
> > This is definitely not because some atoms come across the
> > boundary as simulation progresses (I checked that). What could be
> > the reason? Does minimize.tpr use a different reference structure
> > or has a different precision than start-crystal-structure.gro which
> > was created starting from PDB crystal structure?
> >
> > Best wishes,
> > Dawid Grabarek
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