[gmx-users] Restart dynamics when trr files removed

CROUZY Serge 119222 serge.crouzy at cea.fr
Mon May 13 15:06:42 CEST 2019

Dear Gromacs users

I ran long MD simulations ( 50ns) with nstxout=5000 resulting in very large .trr files
Realizing that I did not need these files (xtc enough), I removed them hoping to regenerate necessary restart files from a new
gmx grompp and corrected mdp file (with nstxout=0)...
But NO - I can't restart the simulation  from 50 ns on without trr files - Whatever tricks I seem to have tried to fool the controls
I hope someone can tell me how I can solve my problem  - Even if it is recompiling the source to remove the flag checking
that the trr file is absent

Thanks for your help !

Serge Crouzy PhD HDR
Groupe de Modélisation et Chimie Théorique
Laboratoire de Chimie et Biologie des Métaux
Département des Interfaces pour l'Energie, la Santé et l'Environnement
Institut de Recherche Interdisciplinaire de Grenoble
CEA Grenoble  UMR  CEA/CNRS/UJF 5249
17, rue des martyrs
38054 Grenoble Cedex 9
Bat. K  pièce 110
Tel (33) 438782963
Fax (33) 438785487

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