krikr808/MD — comment on commit 0476f1c1718d469c6af026087351cc728a9b780f
File:  line 0
By krikr808:

Okay, sorry for saying that you introduced three new bugs. I just assumed that we would never use epsilon in the code unless for conversion, but maybe you are doing some kind of preconversion here. I still think all conversion should be done when the properties are being printed to files or to the text box and not earlier, since they are expected to be in reduced units and we might actually use them for something before we print them.

It is not a bug that the program fails if nrinst is chosen as a too high number, this is simply a flaw in the implementation, much like that the program will fail if we choose a too high time step (the simulation might become unstable). However, we should still not divide by sampling_period at that place because that would make thermostat_time be misleading. We should instead increase thermostat_time so that it is at least as large as dt*sampling_period.