Journal ArticleDOI
The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih
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In this paper, a new polarizable model for water based on Thole's method was proposed, which produces energies and nearest-neighbor (H-bonded) oxygen-oxygen distances that agree well with the ab initio results for small water clusters.Abstract:
We present the parametrization of a new polarizable model for water based on Thole’s method [Chem. Phys. 59, 341 (1981)] for predicting molecular polarizabilities using smeared charges and dipoles. The potential is parametrized using first principles ab initio data for the water dimer. Initial benchmarks of the new model include the investigation of the properties of water clusters (n=2–21) and (hexagonal) ice Ih using molecular dynamics simulations. The potential produces energies and nearest-neighbor (H-bonded) oxygen–oxygen distances that agree well with the ab initio results for the small water clusters. The properties of larger clusters with 9–21 water molecules using predicted structures from Wales et al. [Chem. Phys. Lett. 286, 65 (1998)] were also studied in order to identify trends and convergence of structural and electric properties with cluster size. The simulation of ice Ih produces a lattice energy of −65.19 kJ/mol (expt. −58.9 kJ/mol) with an average dipole moment of 2.849 D. The calculated...read more
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Book ChapterDOI
Force fields for protein simulations
Jay W. Ponder,David A. Case +1 more
TL;DR: The chapter focuses on a general description of the force fields that are most commonly used at present and gives an indication of the directions of current research that may yield better functions in the near future.
Journal ArticleDOI
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder,Chuanjie Wu,Pengyu Ren,Vijay S. Pande,John D. Chodera,Michael J. Schnieders,Imran S. Haque,David L. Mobley,Daniel S. Lambrecht,Robert A. DiStasio,Martin Head-Gordon,Gary N. I. Clark,Margaret E. Johnson,Teresa Head-Gordon +13 more
TL;DR: It is shown that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions.
Journal ArticleDOI
A simple polarizable model of water based on classical Drude oscillators
TL;DR: In this article, a simple polarizable water model is developed and optimized for molecular dynamics simulations of the liquid phase under ambient conditions, where the permanent charge distribution of the water molecule is represented by three point charges: two hydrogen sites and one additional M site positioned along the HOH bisector.
Journal ArticleDOI
Competing quantum effects in the dynamics of a flexible water model
TL;DR: A new simple point charge model for liquid water, q-TIP4P/F, is introduced, in which the O-H stretches are described by Morse-type functions, and it is found that quantum mechanical fluctuations increase the rates of translational diffusion and orientational relaxation in the model by a factor of around 1.15.
Journal ArticleDOI
Cooperativity and Hydrogen Bonding Network in Water Clusters
TL;DR: In this paper, it has been shown that homodromic hydrogen bonding networks, i.e., those exhibiting donor-acceptor (da) arrangements between all water molecules, are associated with the largest nonadditivities among other networks present in low lying minima of small water clusters.
References
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Journal ArticleDOI
Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
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TL;DR: The Diskette v 2.04, 3.5'' (720k) for IBM PC, PS/2 and compatibles [DOS] Reference Record created on 2004-09-07, modified on 2016-08-08.
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Theory of Electric Polarization
Book
The Structure and Properties of Water
David Eisenberg,Walter Kauzmann +1 more
TL;DR: The Water Molecule 2 The Real Vapour 3. Ice 4. Properties of Liquid Water 5. Models for Liquid Water Addendum as mentioned in this paper, which is an extension of the model presented in this paper.
Journal ArticleDOI
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
J. D. Bernal,R. H. Fowler +1 more
TL;DR: In this paper, the spectral and x-ray properties of water and ionic solutions have been deduced quantitatively in good agreement with experiment using a model of the water molecule derived from spectral and X-ray data.
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