Examples of MTD - Githubissues

grimme-lab / xtb_docs

https://xtb-docs.readthedocs.io/en/latest/

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Examples of MTD #20

Open dengsusu opened 4 years ago

dengsusu commented 4 years ago

XTB's MTD calculation is very powerful, especially Nanoreactor, because it can quickly respond to some large models. Examples of MTDs (such as Figure 6-11) in the literature (DOI: 10.1021 / acs.jctc.9b00143) can be placed in xtb_docs, or their calculation process files are provided in the software package.

awvwgk commented 4 years ago

The metadynamic in xtb is currently described here. Having more examples in the guide would of course be helpful, but I don't see a fundamental feature not described there or in the crest section.