gonzalezma
commented
4 months ago Nothing against the idea, but I doubt that the temperature can be estimated reliably for trajectories not containing the instantaneous velocities.
Open MBartkowiakSTFC opened 4 months ago
gonzalezma
commented
4 months ago Nothing against the idea, but I doubt that the temperature can be estimated reliably for trajectories not containing the instantaneous velocities.
Is your feature request related to a problem? Please describe. The temperature of the system is one of the most basic properties that the users need to know, and should be calculated immediately on trajectory conversion. When a trajectory is loaded, the GUI would show not only the 3D view of the atom positions, but also the plot of temperature as a function of time. This would allow the users to confirm immediately that their trajectory is valid and can be worked with.
Describe the solution you'd like It is possible that changes need to be made to the way we run a temperature calculation, since at the moment it is not possible to keep the calculation result in the memory, but a file has to be created instead. The intended solution here is to store the temperature array in the trajectory file, and not in a separate result file.
Describe alternatives you've considered Additional properties can also be calculated and stored in the trajectory file. It does not have to be limited to temperature.
Additional context An example of a format that stores properties next to atom positions is H5MD