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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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Gibbs free energy at different temperatures #13

Closed chemistza closed 3 years ago

chemistza commented 3 years ago

Hi Is there a way of re-doing the thermostatistical calculations and Boltzmann averaging for a different range of temperatures on a completed CENSO run?

Thanks

fabothch commented 3 years ago

This is currently not really implemented. But I also found myself in the need for this feature and will make this available in the next version.

chemistza commented 3 years ago

Fantastic, thanks.

fabothch commented 3 years ago

Dear chemistza,

the option to reevaluate the Boltzmann factors of your final ensemble is implemented with #14. The restart is only possible if all temperature dependent contributions to free energy have been calculated in the previous run! Additionally a word of caution: the sorting of the final ensemble depends upon thresholds and for larger temperatures larger thresholds should be applied. Otherwise a falsely to small ensemble is reevaluated. Also for systems in solution (from the implicit solvation models available here) only COSMO-RS has a temperature dependence. To evaluate your ensemble at a different temperature run censo -restart --temperature **the_new_temperature** But this feature is only available starting from version 1.1.0 which is not compatible to older versions!

Best,

Fabian