<i>Ab initio</i> molecular dynamics with a continuum solvation model
Bibliographic record
Abstract
We present an implementation of the conductor-like screening model (COSMO) within the framework of Car–Parrinello ab initio molecular dynamics. In order to obtain the accurate forces needed for energy-conserving dynamics, analytic derivatives with respect to the atomic positions are required for all energy terms. We use a steep, but continuous surface function that effectively switches the surface charges off when they are not exposed on the molecular surface. This allows us to construct the cavity surface in such a way that the required analytic derivatives of the surface charges and surface segments are always available. Furthermore, we treat the surface charges as fictitious dynamic variables within the extended Lagrangian approach, solving the electrostatic problem determining the charges “on the fly” as the system evolves in time. Our implementation makes it possible to perform energy-conserving ab initio molecular dynamics simulations in which continuum solvation is included. It provides solvation energies within the accuracy expected for a COSMO implementation at the density-functional level and allows one to study special features of reactivity that can only be observed at finite temperature in solution.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".