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

Andreas Mecklenfeld a.mecklenfeld at tu-braunschweig.de
Thu Jan 17 13:42:22 CET 2019


Dear Gromacs users,

I would like to combine the -rerun with the -multi feature of the mdrun 
command.
For the -multi feature, I understand that I have to rename my input 
files to e.g. system0.tpr, system1.tpr, ... - correct?
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.?

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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