ArticleResults in chemistry2019
Virial Based Berendsen Barostat on GPUs using AMOEBA in Tinker-OpenMM.
Article in Results in chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed, 13 citations in OpenAlex.
- Computational and Experimental Verification of Cabozantinib Targeting DDX11 to Inhibit DNA Damage Repair in Liver Cancer.ACS omega · 2026Article
- Computational studies on the catalytic potential of the double active site for enzyme engineering.Scientific reports · 2024Article
- Investigating the applicability of novel hydrate dissociation inhibitors in oilwell cement through molecular simulations.Scientific reports · 2024Article
- Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field.Journal of chemical theory and computation · 2024Article
- Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al).Frontiers in chemistry · 2021Article
- Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control.The Journal of chemical physics · 2020Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
The Tinker-OpenMM package for AMOEBA molecular dynamics on GPU has long been limited to the Monte Carlo barostat due to the lack of virial calculation. In this paper, we report the calculation of the internal virial for the AMOEBA forcefield. This constitutes the first GPU implementation of a polarizable internal virial. This is followed by the implementation of the Berendsen barostat into Tinker-OpenMM as a demonstration of the capability of Tinker-OpenMM to calculate the virial with sufficient accuracy to enable pressure control. These additions enable the further improvement of Tinker-OpenMM to include a wide range of virial-based barostat algorithms.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.