Yes, I am concerned about Temp and Energy values. Every 1000 steps (NTRFRQ) the T dramatically drops. You can see this in the last post. How can I fix this? As I stated before I've tried using a large value than I got the 'flying ice-cube' kind of behavior. I also tried using smaller values (5, 50, 100) then the simulation crashed. Also, this only happens when I run it on parallel. The results from truly serial charmm does not do it, i.e. T does not change when NTRFRQ acts.
Last edited by TGK; 10/28/09 08:18 PM.