Re: [AMBER] imin=5 fails to produce output

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
Date: Fri, 20 Dec 2019 09:29:12 +0000

Dear all,

after installing the latest version of AmberTools and adding ntwx = 1 as well, I was able to print force values.

I confirm that everything is fine now.

With my best regards,

Tommaso Casalini

________________________________
Da: Daniel Roe <daniel.r.roe.gmail.com>
Inviato: sabato 28 settembre 2019 14:46:19
A: AMBER Mailing List
Oggetto: Re: [AMBER] imin=5 fails to produce output

Hi all,

One additional piece of information - in order for force writing to
happen during imin=5, ntwx =1 should be specified along with ntwf = 1.

-Dan

On Fri, Sep 27, 2019 at 2:39 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> 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: giovedý 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: giovedý 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
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
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> > >
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> > http://lists.ambermd.org/mailman/listinfo/amber
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Received on Fri Dec 20 2019 - 01:30:02 PST
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