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Examples of MTD #20

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dengsusu opened this issue Nov 30, 2019 · 1 comment
Open

Examples of MTD #20

dengsusu opened this issue Nov 30, 2019 · 1 comment
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crest Related to the conformer–rotamer ensemble sampling tool xtb Related to the extended tight binding program package

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@dengsusu
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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
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awvwgk commented Nov 30, 2019 •
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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.

@awvwgk awvwgk added crest Related to the conformer–rotamer ensemble sampling tool xtb Related to the extended tight binding program package labels Apr 8, 2020
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