Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
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Bibliographic record
Abstract
Abstract The Adjustable Density Matrix Assembler (ADMA) method is examined in this paper. This method approximates (first order) density matrices by taking only those interactions into account which are present between fragments separated by a preset distance parameter ( d ). The accuracy of this approximation is tested using different basis sets, distance parameters and exchange‐correlation functionals. As an illustration of the applications of the method, the electron density of the hemoglobin molecule is presented in its oxy, deoxy and carbon‐monoxy form. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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