I tried to restart simulation, going back, from the time point where there was
no substantial change in the dimensions of the box, but simulations aborts again
after some time with the same error. The time points at which simulation aborts
are random. Having simulated for 25ns now i do not want to change the box shape
and resimulate everything again.
So there's a good lesson for all computational chemists: check your
output is well-formed before you invest computer time heavily in a method.
Mark
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