Currently, if temp0 is not set and velocities are not provided, temp controls the generation of initial velocities. However, this often causes problems because the simulation will run even if you accidentally forget to provide the velocities and takes the temperature from temp, which many people left assigned in the thermostat section. We should decouple the two keyword and if temp0 is not set and velocities are not provided, we should issue an error. temp should not be used for generating initial velocities.
Currently, if
temp0is not set and velocities are not provided,tempcontrols the generation of initial velocities. However, this often causes problems because the simulation will run even if you accidentally forget to provide the velocities and takes the temperature fromtemp, which many people left assigned in the thermostat section. We should decouple the two keyword and iftemp0is not set and velocities are not provided, we should issue an error.tempshould not be used for generating initial velocities.