A Polarizable Three-Site Water Model with Intramolecular Polarizability

2008 ◽  
Vol 73 (4) ◽  
pp. 507-517 ◽  
Author(s):  
Jiří Kolafa
Keyword(s):  
Molecular Dynamics ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Water Model ◽  
Tensor Polarizability ◽  
Site Model ◽  
Molecular Dynamics Calculations ◽  
Site Water ◽  
Anisotropic Tensor ◽  
Induced Dipoles

The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contributions. A three-site model of water reproducing the experimental tensor polarizability is developed and tested using molecular dynamics calculations.

Efficient Treatment of Fixed and Induced Dipolar Interactions

2000 ◽  
Vol 653 ◽  
Author(s):  
Celeste Sagui ◽  
Thoma Darden
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Lagrangian Formalism ◽  
Dipolar Interactions ◽  
Time Step ◽  
Efficient Treatment ◽  
Particle Mesh Ewald ◽  
Fixed Charges ◽  
Self Consistency ◽  
Induced Dipoles

AbstractFixed and induced point dipoles have been implemented in the Ewald and Particle-Mesh Ewald (PME) formalisms. During molecular dynamics (MD) the induced dipoles can be propagated along with the atomic positions either by interation to self-consistency at each time step, or by a Car-Parrinello (CP) technique using an extended Lagrangian formalism. The use of PME for electrostatics of fixed charges and induced dipoles together with a CP treatment of dipole propagation in MD simulations leads to a cost overhead of only 33% above that of MD simulations using standard PME with fixed charges, allowing the study of polarizability in largemacromolecular systems.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Conformation of deltorphin-II in membrane environment studied by two-dimensional NMR spectroscopy and molecular dynamics calculations

1993 ◽  
Vol 212 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Yasunori OHNO ◽  
Motozumi SEGAWA ◽  
Hirofumi OHISHI ◽  
Mitsunobu DOI ◽  
Kunihiro KITAMURA ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Two Dimensional ◽  
Molecular Dynamics Calculations ◽  
Deltorphin Ii
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