Hi,
Note that this is fixed in AmberTools 19. I can work on back-porting a
patch for AmberTools 18 if needed.
-Dan
On Thu, Sep 26, 2019 at 2:53 PM Casalini Tommaso
<tommaso.casalini.chem.ethz.ch> wrote:
>
> Hi Jack,
>
> I was waiting for the resolution of the bug, so I did not look for other postprocessing utilities.
>
> I thought that it has been solved with the new AmberTools version.
>
> In the worst case, we can ask which file should be modified and how, as it was proposed to me when I highlighted the same issue some months ago.
>
> Best,
>
> Tommaso
>
> ________________________________
> Da: Jack Shepherd <jack.shepherd.york.ac.uk>
> Inviato: giovedì 26 settembre 2019 18:54:31
> A: AMBER Mailing List
> Oggetto: Re: [AMBER] imin=5 fails to produce output
>
> HI Tommaso,
>
> I think I read somewhere that this was indeed a known bug but that it would
> be fixed in AmberTools 19, so I hoped it would be my fault rather than not
> yet patched.. Did you find a new method? Post-processing with a different
> package?
>
> Cheers
> jack
>
> On Thu, 26 Sep 2019 at 18:04, Casalini Tommaso <
> tommaso.casalini.chem.ethz.ch> wrote:
>
> > Dear Jack,
> >
> > I had the same problem.
> >
> > If I remember correctly, this is a known bug.
> >
> > However, I do not know whether it has been solved or not (I am still
> > interested!).
> >
> > Best regards,
> >
> > Tommaso
> >
> > ________________________________
> > Da: Jack Shepherd <jack.shepherd.york.ac.uk>
> > Inviato: giovedì 26 settembre 2019 17:04:38
> > A: AMBER Mailing List
> > Oggetto: [AMBER] imin=5 fails to produce output
> >
> > Hi all
> >
> > Trying to calculate forces using imin=5, my input file and command are:
> >
> > &cntrl
> > igb=1, saltcon=0.2,
> > imin=5,
> > ntwf=1, ioutfm=0,
> > /
> > ~/Downloads/amber18/bin/sander -O -i force.in -y traj.x -p start.prmtop -c
> > start.inpcrd
> >
> > Nothing is written to the force output file, There are no errors reported
> > in mdout. Any help appreciated, I am using the latest AmberTools
> >
> > All best
> > jack
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Received on Fri Sep 27 2019 - 12:00:02 PDT
