The DOI matches its Crossref record.
Free energy from constrained molecular dynamics
Abstract
Activated processes can be studied in the molecular dynamics (MD) approach by imposing a mechanical constraint on the corresponding reaction coordinate and by performing a kind of thermodynamic integration. The blue-moon ensemble method provides us with the correct algorithm for computing the potential of mean force and the transmission coefficient. Here we show a procedure for obtaining the mean force directly from the average force of constraint and a geometric correction term which is easy to compute in MD simulations. Previous work on the same problem will be also discussed.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Chai, G.-L., Qiu, K., Qiao, M., Titirici, M.-M., Shang, C., & Guo, Z. (2017) · Energy & Environmental Science · doi:10.1039/c6ee03446b · Cited by 544
Assessing the Accuracy of Metadynamics
Laio, A., Rodriguez-Fortea, A., Gervasio, F. L., Ceccarelli, M., & Parrinello, M. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp045424k · Cited by 517
Metadata
- Authors
- Sprik, M., & Ciccotti, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-11-08
- Volume
- 109
- Issue
- 18
- Pages
- 7737-7744
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2019266755
- Cited by
- 928
- References
- 0
- FWCI
- 8.06
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Free energy from constrained molecular dynamics. https://app.cochat.ai/papers/10.1063/1.477419
- The paper
- Sprik, M., & Ciccotti, G. (1998). Free energy from constrained molecular dynamics. The Journal of Chemical Physics. https://doi.org/10.1063/1.477419
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
