[gmx-users] Box vector error

Mark Abraham Mark.Abraham at anu.edu.au
Wed Oct 21 13:01:31 CEST 2009

>> 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.


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