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?
It's hard to tell from your description, since an energy minimization is
not a simulation... but please try following this general scheme
http://wiki.gromacs.org/index.php/Steps_to_Perform_a_Simulation
Mark
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