units in npT

please always reply to the mailing list and not only individual people. thanks.

as an additional hint, please note that a thermostat algorithm doesn't
*set* the temperature (in LAMMPS this is initialized with the velocity
command), but rather adjusts it according to a specific algorithm.the
immediacy and effectiveness of that adjustment depends on the
thermostat settings (e.g. Tdamp) but also on the nature of the
algorithm. most "good" thermostats are set up to interfere with the
dynamics of the system very little, while others (like temp/rescale)
can be outright brutal. similar issues apply to barostat algorithms.


Sorry Axel.

Thanks again for the detailed email.