[gmx-users] combine -rerun and -multi features of mdrun

[Mark Abraham]

Hi,

On Thu., 17 Jan. 2019, 13:42 Andreas Mecklenfeld, <
a.mecklenfeld at tu-braunschweig.de> wrote:

> Dear Gromacs users,
>
> I would like to combine the -rerun with the -multi feature of the mdrun
> command.
>

I don't know if the multisim feature works with rerun, but I would strongly
suggest using -multidir (which is anyway the only one remaining in GROMACS
2019).

For the -multi feature, I understand that I have to rename my input
> files to e.g. system0.tpr, system1.tpr, ... - correct?
>

You would, but it is much easier to leave the names alone and put them in
directories that can be passed to -multidir with a wildcard. Be aware that
shell wildcards will not order multiple digits numerically.

I would like to interpret energies for these systems, based on the same
> trajectory file. Is it possible to refer to the trajetory file as e.g.
> system*.trr, so that I don't have to duplicate and rename the files to
> system0.trr, system1.trr etc.?
>

You'd have to provide copies.

But the workload for a rerun is so light that I suggest you not bother with
combining multisim!

Mark


> Thanks and regards,
> Andreas
>
> --
> M. Sc. Andreas Mecklenfeld
> Technische Universität Braunschweig
> Institut für Thermodynamik
> Hans-Sommer-Straße 5
> 38106 Braunschweig
> Deutschland / Germany
>
> Tel: +49 (0)531 391-2634
>       +49 (0)531 391-65685
> Fax: +49 (0)531 391-7814
>
> http://www.ift-bs.de
>
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