Relaxation of polystyrene at 300 K

Dear Alex,

Many thanks for your comments! Actually I have tried to use the fix nvt simultaneously, but I got the same problem. I’m dealing with an amphormous configuration of polystyrene with free surface, that’s why I choose the boundation condition of p m p. The system is always relaxed quite well at low temperature such as 30 K using my protocol. But for higher temperature the system expands significantly after heated up to the desired value of temperature. I think it will be useful to first run the simulation using p p p, I will try it!

Best regards,