[gmx-users] adkgromacstutorial error

[Justin Lemkul]

On 7/3/18 7:48 AM, Mahmood wrote:
> Hi,Following adkgromacstutorial, at the energy minimization step [1], I hit an error. All previous steps are fine.
>
>   Command line:
>    gmx grompp -f md.mdp -p ../top/4ake.top -c ../posres/posres.pdb -o md.tpr -maxwarn 3

Yikes! -maxwarn 3? Very dangerous... :)

>
> ERROR 1 [file md.mdp, line 94]:
>    Right hand side '2.5     2.5' for parameter 'tau-p' in parameter file is
>    not a real value
>
>
>
> Although it says line 94, I see that parameter is in line 76
> $ grep -n tau-p md.mdp
> 76:tau-p                  = 2.5     2.5         ; Barostat coupling constant (ps) – Piggot (5.0)
>
>
>
>
> Any idea about that?
>
>
> [1] https://adkgromacstutorial.readthedocs.io/en/latest/simulation.html
>

The tutorial contents look a bit outdated (Oliver did just warn about 
this in another message). tau_p only takes one value. In older versions, 
additional values were silently ignored, but not in recent GROMACS versions.

If you're trying to use version 2018, may I suggest 
http://www.mdtutorials.com/gmx/index.html

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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