[gmx-users] single-precision *.tpr data after a double-precision run

[Ran Friedman]

Inon Sharony wrote:
> I checked the *.trr, it does in fact show the coordinates in
> double-precision (as opposed to the output *.tpr file). I don't know
> why this is, but as long as I get a decent enough max. fore (i.e.
> ~1E-05) I'll just leave it at that. I didn't see anything relevant in
> the *.edr file, so I'll just include the *.trr every time I run NMA.
> The em step is not specified in the nm.mdp file, so I guess I could
> add it (and specify 1E-05) and I hope that will help.
>
> Thanks again.
>
> Inon.
>
When you use grompp -v file.trr the tpr file should contain double
precision coordinates.  If the em step isn't specified the default is
used (check mdout.mdp). As for the forces, you can write them to the
.trr (the default is never to write them) and then they should be
included in the .tpr as well. This may help to understand the difference.

Ran.