ArticleJournal of chemical theory and computation2020
The Effect of Using a Twin-Range Cutoff Scheme for Nonbonded Interactions: Implications for Force-Field Parametrization?
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Evaluation and refinement of all-atom force fields for reproducing collagen structure and dynamics.Biophysical journal · 2025Article
- Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations.Journal of chemical information and modeling · 2024Article
- On the Validation of Protein Force Fields Based on Structural Criteria.The journal of physical chemistry. B · 2024Article
- The Mechanism Underlying the Amylose-Zein Complexation Process and the Stability of the Molecular Conformation of Amylose-Zein Complexes in Water Based on Molecular Dynamics Simulation.Foods (Basel, Switzerland) · 2023Article
- Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.Journal of chemical theory and computation · 2022Article
- On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins.Journal of computational chemistry · 2021Article
- EfficientJournal of chemical information and modeling · 2021Article
- The effect of different cutoff schemes in molecular simulations of proteins.Journal of computational chemistry · 2020Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Recently, concerns have been voiced regarding the validity of the GROMOS force fields, being parametrized using a twin-range cutoff scheme, in which longer ranged nonbonded forces and energies are updated less frequently than shorter ranged ones. Here we demonstrate that the influence of such a scheme on the thermodynamic, structural, and dynamic properties used in the parametrization of the GROMOS force fields is minor. We find root-mean-square differences of maximally 0.5 kJ/mol for the solvation free energy and heat of vaporization and of maximally 0.4% for the density. Slightly larger differences are observed when switching from a group-based to an atom-based cutoff scheme. In cases where the twin-range cutoff scheme does result in minor differences compared to a single-range cutoff these are well within the deviation from the experimentally measured values.
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