I have a crystal system of 1680 atoms (70 molecules) which I want to heat above the melting point (> 350K).
After the first step which was minimization of potential energy of the crystal at 0K, I have to heat it up.
Now, I have couple of choices:
- use a fix temp/berendsen rescaling scheme
- use a temp/rescale scheme
- fix nvt
(I know that only the last one (nvt) does time integration to positions, but that’s a rather technical issue)
I’d like to ask what is the conceptual difference between the methods ?
and what is the relation of Tstart, Tstop to the desired temperature ?
In the above example:
My initial temp is 0K (pot energy minimzation) - so does that imply my Tstart should be 0K when using one of the above methods ?
My desired temperature is, say, 400K (above melting point), does that mean Tstop should be 400K ?
what if make Tstart equal Tstop ? while the “true” temp of the system is other than that ? what does that mean ?
Thanks in advance,