Sheyore Omovie wrote:
I am doing an Energy Minimisation run for two polypeptides in a box. I
get the range checking error, variable ci= .... and the simulation
crashes. After changing ns_type to simple, the simulation is running,
but very slowly and the first few steps return Epot=nan.
What could I have done wrong?
coordinates on top of each other
topology
Rgds
John
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