Heating rates in NVT/NPT simulation Lammps

LAMMPS LAMMPS General Discussion
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1

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!

https://www.researchgate.net/post/How_to_control_heating_rate_in_lammps#view=63a5f259db8a142a7b003584

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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.