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MolarVerse / PQ

https://molarverse.github.io/PQ/
GNU General Public License v3.0
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Option to write in extended xyz #78

Open csav3420 opened 4 months ago

csav3420 commented 4 months ago

Please add an option to write the output of the trajectory in extended xyz format.

97gamjak commented 4 months ago

That's not that straightforward, as the extended xyz format can have a lot of different formats.

Would it work to have like a postprocessing step in PQAnalysis to read in the generated trajectories and convert them to a extended xyz file? In this case it would be much easier to in terms of flexibility of what should be included. Furthermore, it would be also much easier to handle different units, as the PQ is based on kcal/mol and most programs take eV as default definition for extended xyz formats.

csav3420 commented 4 months ago

Yes, this would work great for my applications. Thank you in advance!