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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