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How Can I reuse conformational ensemble generated by crest #310

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gkxiao opened this issue Jun 6, 2024 · 1 comment
Open

How Can I reuse conformational ensemble generated by crest #310

gkxiao opened this issue Jun 6, 2024 · 1 comment

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@gkxiao
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gkxiao commented Jun 6, 2024

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?

@pprcht
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pprcht commented Jun 8, 2024

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

crest --splitfile crest_conformers.xyz

and creates said SPLIT subdirectory.

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