On Thu, 2011-02-10 at 17:57 +0100, Li, Shunfang wrote: > Dear All, > When I run a MD simulation, i am confused by the parameters > MD.InitialTemperature and MD.TargetTemperature. What's the difference > between them? If I want simulate an object at a constant temperature > of 300 K, should I set MD.InitialTemperature to 300 K, or > MD.TargetTemperature, or both?
Both :) Initial temperature is used to assign initial velocities to the atoms, and target temperature is used in thermostats to control it during the run. Cheers, Bartek
