[gmx-users] Error in the replica order in REMD (GMX v2016.1)

[Mark Abraham]

Hi,

The shell expansion is sorted alphabetically, rather than numerically, so
the order is md_0, md_1, md_10, md_11, etc. Either make your directories
like md_000, md_001, md_002, so the sortings are the same, or use a more
complex wildcard like -multidir md_[0-9] md_[1-9][0-9]

Mark

On Wed, Aug 2, 2017 at 1:06 PM ABEL Stephane <Stephane.ABEL at cea.fr> wrote:

> Hello again
>
> Thanks to J. Hermann  I can start my simulations, however few seconds
> after the beginning of the run I have the following error
>
> "Replicas with indices 2 < 12 have temperatures 271.9 > 254.27, please
> order your replicas on increasing temperature"
>
> I do not understand this error, since my replicas seem well ordered (i
> think) : ref_t in replicas 2 is 254.27 K  and ref_t in replicas 12 is
> 271.9) I check this with the ref_t in the mdp. For this calculation I used
> the cpt file to generate the tpr.
>
> Could you help me again ?
>
> Stéphane
>
>
>
> --------------------------------------------------------------------
> Stéphane Abel, Ph.D.
>
> CEA Saclay DSV/ISVFJ/SB2SM
> Institut de Biologie Intégrative de la Cellule (I2BC)
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