Heating rates in NVT/NPT simulation Lammps

Dear Lammps users,

I was wondering if someone could kindly explain to me how to calculate the heating rate in an NVT simulation (I’m trying to simulate the slow pyrolysis of cellulose).

I was reading this trend and the procedure is clear when the timestep is 1fs, but how it would be if for example, I’m using a timestep lower as in ReaxFF simulation, such as 0.25 fs? how I would estimate the heating rate and therefore the ramp parameter that is at the end of the " fix all NVT" line?

Thank you!


T_{rate} = \frac{T_{stop} - T_{start}}{dt\cdot N}, with dt as the timestep and N as the number of MD steps in the run.