[gmx-users] Appending crashed Replica Exchange Simulations: init_step/-replex is not equal for all subsystems

[Johannes Hermann]

Dear all,

I am doing free energy hamiltonian replica exchange simulations and 
unfortunately my simulation crashed (not because of the MD system itself 
but because of a hardware failure). The Problem is, that the "first 
exchange step: init_step/-replex is not equal for all subsystems" 
(log-file):

first exchange step: init_step/-replex is not equal for all subsystems
   subsystem 0: 10697
   subsystem 1: 10697
   subsystem 2: 10697
   subsystem 3: 10763
   subsystem 4: 10763

.....

Is there a way that I can manipulate (stripe?) my output files so that I 
can append my simulation? Which files would I have to adapt?

Thank you very much in advance!

All the best

Johannes

-- 
______________________________________
*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
Tel: +49 89289 15730
Fax: +49 89289 15714

Email: johannes.hermann at tum.de
http://www.biovt.mw.tum.de/