Open mkrompiec opened 4 years ago
awvwgk
commented
4 years ago This could be implemented without much problems. Easiest way to do would be to save efix in xtb/single.f90 to the scc_results object and handle the new printout case separately.
Files to modify:
xtb/single.f90xtb/tbdef_data.f90xtb/setparam.f90xtb/set_module.f90xtb/dynamic.f90
matteo-northvolt
commented
1 year ago Hello, is there any update on this topic?
I would like to analyze the output of a reactor run but, if I understand correctly, the energy values saved are considering both the thermal and potential contributions.
As for the potential contribution there are also other additional terms as already discussed in this issue.
It would be very nice to be able to save somewhere all the terms contributing to the total energy for each frame since the only alternative I see is to run a single point calculation on each frame and that could be a bit expensive for my set-up.
Thanks for your help!
In the trajectory file from a metadynamics run, the potential energy printed is the "full" metadynamics energy, including the RMSD bias potential (and possibly also reactor wall potential). For analysis of these trajectories it would be very useful to have the electronic energy term instead (i.e. without the RMSD and wall biases). I suggest adding a boolean parameter in the $md section, to switch between the current behaviour (E_pot=E_el + E_rmsd + E_wall) and E_pot=E_el. Currently, the alternative is to re-calculate xtb energies for all trajectory frames.