Journal ArticleDOI
Optimized intermolecular potential functions for liquid hydrocarbons
TLDR
Optimized intermolecular potential functions have been determined for hydrocarbons through Monte Carlo simulations of 15 liquids: methane, ethane, propane, n-butane, isobutane, NOPANE, isopentane, NEOPENTANE, cyclopentANE, N-hexane, 1-butene, cis-and trans-2-butenes, and benzene as discussed by the authors.Abstract:
Optimized intermolecular potential functions have been determined for hydrocarbons through Monte Carlo simulations of 15 liquids: methane, ethane, propane, n-butane, isobutane, n-pentane, isopentane, neopentane, cyclopentane, n-hexane, 1-butene, cis- and trans-2-butene, isobutene, and benzene. To achieve high accuracy, 12 unique group types were identified and their associated Lennard-Jones parameters were established. The average deviation from experiment for the computed densities and heats of vaporization is 2% and trends for isomeric series are reproduced. Conformation results were also obtained for five liquids and revealed no condensed-phase effects on the conformer populations. Structural analyses focus on trends as a function of chain length and branching of the monomers.read more
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.
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A reactive potential for hydrocarbons with intermolecular interactions
TL;DR: In this paper, a potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers.
Journal ArticleDOI
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†
TL;DR: In this article, a fitting technique combines using accurate ab initio data as the target, choosing an efficient fitting subspace of the whole potential energy surface, and determining weights for each of the fitting points based on magnitudes of the potential energy gradient.