Hi all,

I have a question regarding MD simulations and I will appreciate if somebody can help. As far as I know, if you run a simulation for enough time period, you would first get equilibration and after stabilization of total energy, production phase will start. Therefore, the elapsed time for equilibration and production is problem dependent and not known in advance. However, GULP has the ability which allows the user to define time period for equilibration and production phase. So what is GULP doing differently in equilibration and production steps?

Thank you in advance,

Navid