[gmx-users] Theoretical questions about cut-offs and neighbor searching

Lara Bunte lara.bunte at yahoo.de
Wed Sep 19 18:54:04 CEST 2012


In my practice calculation I made wrong cut-offs in an energy minimization. After the help of Justin and Peter (thanks a lot) it works and now I have some theoretical question about this. I read about cut-offs in the manual but I don't understand it really. 

Could you please explain me in a physical meaning what cut-offs are and could you please explain what wrong cut-offs mean for the system? What is the correspondece to neighbor searching, because I always read about neighbor search and don't really understand what is this about. 

I would be thankful if you use not the same words as in the manual, because I sadly don't understood that :-( (but I will keep trying to understand and read the manual)

Thank you

Best greetins

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