Hi, All:

I used the CHARMm force field, and set steps at 100000, time step 0.0005. and I've tried both dynamics integrator.
But after the simulation, the protein is just fluctuating about the starting structure.
I've also performed simulation using CHARMM and it does fluctuate a lot.
Anybody has idea or suggestion on this?
Maybe I need to extend the simulation time?
and what is the unit for the time step?
Thank you very much in advance.



Chuanyin