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.

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
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