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.herm...@tum.de
http://www.biovt.mw.tum.de/
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