I am try to simulate cement hydration using forcite module in material studio. As per my understanding, the system is at 0K after geometry optimization. The question is how to heat the system gradually to 300K. I have tried anealing, but it takes the system back to initial temperature. No I am runnng dynamics using NVT ensember 100 ps each with the increament of 50K. Is this approach ok or do I need to use some other method.
I have no experience in Materials Studio, but generally your approach sounds valid. You will probably want to allow for thermal expansion as well, using an NPT ensemble instead of NVT.
In LAMMPS, it is possible to set the initial and final temperature target values separately in the thermostat, so you could do, e.g.,
I don't know if something similar is possible in Materials Studio directly without executing multiple runs.
Use Dynamics instead of annealing; there you can set your desired temperature and the heating rate by selecting time either in (ps or fs).
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