Journal ArticleDOI
Molecular dynamics of liquid n-butane near its boiling point
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TLDR
The self-diffusion coefficient of n-butane is approximately 6.0 × 10−5 cm2/s and the corresponding velocity autocorrelation function displays practically no cage effect, differing markedly from argon and other simple fluids.About:
This article is published in Chemical Physics Letters.The article was published on 1975-01-01. It has received 578 citations till now. The article focuses on the topics: Cage effect & Boiling point.read more
Citations
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Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
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GROMACS: Fast, flexible, and free
David van der Spoel,Erik Lindahl,Berk Hess,Gerrit Groenhof,Alan E. Mark,Herman J. C. Berendsen +5 more
TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
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GROMACS: A message-passing parallel molecular dynamics implementation
TL;DR: A parallel message-passing implementation of a molecular dynamics program that is useful for bio(macro)molecules in aqueous environment is described and can handle rectangular periodic boundary conditions with temperature and pressure scaling.
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Algorithms for macromolecular dynamics and constraint dynamics
TL;DR: In this paper, the authors investigated the application of the computer simulation method of molecular dynamics to macromolecules and compared different algorithms for integrating the equations of motion, both theoretically and in practice.
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Empirical force fields for biological macromolecules: overview and issues.
TL;DR: An overview of the issues associated with the development and application of empirical force fields to biomolecular systems and a summary of the force fields commonly applied to the different classes of biomolecules are presented.
References
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Journal ArticleDOI
Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
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Conformational Analysis of Macromolecules. II. The Rotational Isomeric States of the Normal Hydrocarbons
Roy A. Scott,Harold A. Scheraga +1 more
TL;DR: In this article, the conformational potential energy of the normal hydrocarbon molecules is considered to be a function of the dihedral angles of internal rotation about the carbon-carbon single bonds, the bond lengths and valence angles being held fixed.
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Conformational analysis of n-butane
Paul B. Woller,Edgar W. Garbisch +1 more
TL;DR: In this paper, the authors calculate the single point energy of butane in various conformations with respect to internal rotation around the C2-C3 bond and generate Excel charts of steric energy vs. dihedral angle.
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Cubic Cell Model for Self‐Diffusion in Liquids
TL;DR: A cubic cell model for viscous flow and self-diffusion in liquids has been developed such that a linear Langevin equation for condensed systems can be deduced directly from the corresponding Navier-Stokes equation, the molecular friction coefficient being then related to the viscosity and cell size.