Hello
I am using temp/berendsen to increase the temperature from 300K to 1280K, but I only can make a lienal ramp, I would like to make an exponential ramp, how Ican do this? What commands do I need to use?
Thanks
Magda
For the berendsen thermostat the Tstart option can be a variable, which you can define beforehand as an exponential temperature increase.
Do not use the berendsen thermostat for production runs as it does not sample the canonical ensemble properly! Langevin might be a better option if you need something similarly dissipative that actually does sample properly.