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Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1564 - 1582
There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written... 
MONTE-CARLO | POLARIZABLE FORCE-FIELD | EXPLICIT SOLVENT | LENNARD-JONES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LAMBDA-DYNAMICS | LIQUID WATER | CHEMISTRY, PHYSICAL | PARTICLE MESH EWALD | BIOMOLECULAR SIMULATION | MOLECULAR-DYNAMICS SIMULATIONS | CORE POTENTIAL FUNCTION
Journal Article
Parallel Computing, ISSN 0167-8191, 02/2013, Volume 39, Issue 2, pp. 94 - 111
► Hybrid particle–mesh methods provide a versatile and unifying simulation framework. ► A large part of their computational cost comes from interpolations. ►... 
Interpolation | OpenCL | Particle–mesh method | PIC method | PPM library | GPGPU | Particle-mesh method | LIBRARY | COMPUTER SCIENCE, THEORY & METHODS | SIMULATIONS | PPM | GPU | VORTEX
Journal Article
IEEE Transactions on Parallel and Distributed Systems, ISSN 1045-9219, 10/2012, Volume 23, Issue 10, pp. 1915 - 1922
Journal Article
Discrete and Continuous Dynamical Systems - Series B, ISSN 1531-3492, 06/2012, Volume 17, Issue 4, pp. 1205 - 1228
We present accurate two and three dimensional methods for interpolating singular or smoothed force fields. The methods are meant to be used in particle mesh or... 
Interpolation | Particle Mesh method | MATHEMATICS, APPLIED | interpolation
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 10/2019, Volume 394, pp. 700 - 718
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2011, Volume 32, Issue 1, pp. 134 - 141
This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with... 
polynomial interpolation | solvation free energy | newton polynomial | molecular dynamics | thermodynamic integration | lagrange polynomial | INTERPOLATION | MECHANICS | LAGRANGE | COMPLEXES | PARTICLE MESH EWALD | CHEMISTRY, MULTIDISCIPLINARY | Thermodynamics | Computer Simulation | Solutions - chemistry
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 02/2018, Volume 354, pp. 692 - 716
Journal Article
Molecular Physics: Foundations of Molecular Modeling and Simulation FOMMS 2006, ISSN 0026-8976, 01/2007, Volume 105, Issue 2-3, pp. 273 - 291
An extension of a recently reported algorithm (J. Comput. Chem., 26, 304 (2005)) for the prediction of the crystal structure of organic materials to molecules... 
FINITE-ELEMENT INTERPOLATION | PARA-CHLOROBENZAMIDE | ENERGY MINIMIZATION | GAMMA-FORM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ALPHA-FORM | FORCE-FIELD | PARTICLE MESH EWALD | THERMODYNAMIC RULES | SALT PAIRS | DISTRIBUTED MULTIPOLE ANALYSIS
Journal Article
Quarterly Journal of the Royal Meteorological Society, ISSN 0035-9009, 01/2007, Volume 133, Issue 622, pp. 251 - 260
Journal Article
Procedia Computer Science, ISSN 1877-0509, 2015, Volume 51, Issue 1, pp. 120 - 129
The particle-mesh spreading operation maps a value at an arbitrary particle position to contributions at regular positions on a mesh. This operation is often... 
Interpolation | Particle-mesh | Sparse matrices | GPU | Spreading | Warp shuffle
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 2008, Volume 227, Issue 19, pp. 8551 - 8567
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2004, Volume 164, Issue 1, pp. 383 - 389
Journal Article
Proceedings of the International Parallel and Distributed Processing Symposium, IPDPS, ISSN 1530-2075, 2014, pp. 563 - 572
Conference Proceeding
Computer Physics Communications, ISSN 0010-4655, 09/2018, Volume 230, pp. 121 - 134
A parallelized implementation of the Vlasov-Hybrid method (Nunn, 1993) is presented. This method is a hybrid between a gridded Eulerian description and... 
Vlasov-hybrid | Particle mesh | Collisionless plasma | Electrostatic | PLASMA MODEL | PHASE-SPACE | TREE-CODE | PHYSICS, MATHEMATICAL | SCHEME | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | INTEGRATION | PARTICLE SIMULATION | MULTI-FLUID | OSCILLATIONS | NUMERICAL-SIMULATION | EQUATION
Journal Article