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

[ABEL Stephane]

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)
Bat 528, Office 138C 
Gif-sur-Yvette, F-91191 FRANCE
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