Hjc Berendsen
University of Groningen
58 Papers
1.2K Citations
Hjc Berendsen is an academic researcher from University of Groningen. The author has contributed to research in topics: Molecular dynamics & Chemistry. The author has an hindex of 35, co-authored 58 publications.
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Papers
Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
Interaction Models for Water in Relation to Protein Hydration
Hjc Berendsen,J. P. M. Postma,W. F. van Gunsteren,Jan Hermans +3 more
- 01 Jan 1981
TL;DR: In this article, a three-point charge model (on hydrogen and oxygen positions) with a Lennard-Jones 6-12 potential on the oxygen positions only was developed, and parameters for the model were determined from 12 molecular dynamics runs covering the two-dimensional parameter space of charge and oxygen repulsion.
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Computer-simulation of molecular-dynamics - methodology, applications, and perspectives in chemistry
TL;DR: In this paper, the main contributions of microscopic consideration can offer are (1) the understanding and interpretation of experimental results, (2) semiquantitative estimates of experimental result, and (3) the capability to interpolate or extrapolate experimental data into regions that are only difficultly accessible in the laboratory.
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A leap-frog algorithm for stochastic dynamics
TL;DR: In this article, a third-order algorithm for stochastic dynamics simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient.
1.2K
Efficient Algorithms for Langevin and DPD Dynamics.
TL;DR: Several algorithms for stochastic dynamics, including Langevin dynamics and different variants of Dissipative Particle Dynamics (DPD), applicable to systems with or without constraints are presented, showing that the measured thermal relaxation rates agree well with theoretical predictions.