Analytical Hessians for Ewald and particle mesh Ewald electrostatics

2021 ◽  
Vol 154 (10) ◽  
pp. 104101
Author(s):  
Andrew C. Simmonett ◽  
Bernard R. Brooks
Keyword(s):  
Particle Mesh Ewald

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.

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

2009 ◽  
Vol 5 (9) ◽  
pp. 2371-2377 ◽  
Author(s):  
M. J. Harvey ◽  
G. De Fabritiis
Keyword(s):  
Particle Mesh Ewald ◽  
Ewald Method

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

2006 ◽  
Vol 175 (5) ◽  
pp. 323-329 ◽  
Author(s):  
I.J. Bush ◽  
I.T. Todorov ◽  
W. Smith
Keyword(s):  
Distributed Memory ◽  
Particle Mesh Ewald ◽  
Ewald Method ◽  
Smoothed Particle

scholarly journals Staggered Mesh Ewald: An Extension of the Smooth Particle-Mesh Ewald Method Adding Great Versatility

2009 ◽  
Vol 5 (9) ◽  
pp. 2322-2338 ◽  
Author(s):  
David S. Cerutti ◽  
Robert E. Duke ◽  
Thomas A. Darden ◽  
Terry P. Lybrand
Keyword(s):  
Particle Mesh Ewald ◽  
Ewald Method

A smooth particle-mesh Ewald algorithm for Stokes suspension simulations: The sedimentation of fibers

2005 ◽  
Vol 17 (3) ◽  
pp. 033301 ◽  
Author(s):  
David Saintillan ◽  
Eric Darve ◽  
Eric S. G. Shaqfeh
Keyword(s):  
Particle Mesh Ewald

Combined Locally Enhanced Sampling and Particle Mesh Ewald as a Strategy To Locate the Experimental Structure of a Nonhelical Nucleic Acid

1998 ◽  
Vol 120 (29) ◽  
pp. 7149-7155 ◽  
Author(s):  
Carlos Simmerling ◽  
Jennifer L. Miller ◽  
Peter A. Kollman
Keyword(s):  
Nucleic Acid ◽  
Enhanced Sampling ◽  
Particle Mesh Ewald ◽  
Locally Enhanced Sampling ◽  
Experimental Structure

scholarly journals Comparison of the Extended Isotropic Periodic Sum and Particle Mesh Ewald Methods for Simulations of Lipid Bilayers and Monolayers

2009 ◽  
Vol 113 (17) ◽  
pp. 5855-5862 ◽  
Author(s):  
Richard M. Venable ◽  
Linda E. Chen ◽  
Richard W. Pastor
Keyword(s):  
Lipid Bilayers ◽  
Particle Mesh Ewald

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald

2015 ◽  
Vol 11 (6) ◽  
pp. 2589-2599 ◽  
Author(s):  
Louis Lagardère ◽  
Filippo Lipparini ◽  
Étienne Polack ◽  
Benjamin Stamm ◽  
Éric Cancès ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Parallel Computations ◽  
Massively Parallel ◽  
Polarization Energy ◽  
Particle Mesh Ewald
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