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

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
Date: Thu, 26 Sep 2019 18:52:53 +0000

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
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Received on Thu Sep 26 2019 - 12:00:02 PDT
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