Is there really no way to continue this simulation? Thanks in advance!
On 17.04.20 11:35, Johannes Hermann wrote:
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
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