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I am interested in three different conformations of a compound. After calculating their thermodynamic properties with option entropy against one of conformer, how can I reuse the crest-ensemble in another calculation?
The text was updated successfully, but these errors were encountered:
Hi, the conformers are saved in a file crest_conformers.xyz, if you mean that?
There is a tool implemented to extract each of them into a separate subdirectory, which can be run via
I am interested in three different conformations of a compound. After calculating their thermodynamic properties with option entropy against one of conformer, how can I reuse the crest-ensemble in another calculation?
The text was updated successfully, but these errors were encountered: