(A) The number of edges as a function of atoms for sparsification, thresholding, and the combined algorithm for multiple cut-off radii (thresholding was done at rc = 10σ). (B) Kinematic estimation of local (force) error as a function of number of atoms in the system.</p
(A) Snapshot of simulations with far-field separation Δz∞ = 70nm and Δz∞ = 100nm. Parameters used fo...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
<div><p>The potential of mean force (PMF) calculation in single molecule manipulation experiments pe...
Atomic interactions in solid materials are described using network theory. The tools of network theo...
Atomic interactions in solid materials are described using network theory. The tools of network theo...
Errors are calculated by comparing sparsified networks to a network with no edge reduction. The netw...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
Sparsification closely matches the force-displacement curve of the full graph (i.e., exact solution)...
Molecular dynamics simulations provide a means to investigate the spatial and temporal evolution of...
LJS (Lennard-Jones with Spatial decomposition) is a molecular dynamics application developed by Stev...
The objective of this review is to serve as an introductory guide for the non-expert to the exciting...
Advances in computer hardware, software and algorithms have now made it possible to run atomisticall...
(A) Net force vs. fraction of edges removed for thresholded, sparsified, and the combined algorithm....
International audienceMolecular simulations allow the study of properties and interactions of molecu...
Atomic force microscopy (AFM) experiments and steered molecular dynamics (SMD) simulations have reve...
(A) Snapshot of simulations with far-field separation Δz∞ = 70nm and Δz∞ = 100nm. Parameters used fo...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
<div><p>The potential of mean force (PMF) calculation in single molecule manipulation experiments pe...
Atomic interactions in solid materials are described using network theory. The tools of network theo...
Atomic interactions in solid materials are described using network theory. The tools of network theo...
Errors are calculated by comparing sparsified networks to a network with no edge reduction. The netw...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
Sparsification closely matches the force-displacement curve of the full graph (i.e., exact solution)...
Molecular dynamics simulations provide a means to investigate the spatial and temporal evolution of...
LJS (Lennard-Jones with Spatial decomposition) is a molecular dynamics application developed by Stev...
The objective of this review is to serve as an introductory guide for the non-expert to the exciting...
Advances in computer hardware, software and algorithms have now made it possible to run atomisticall...
(A) Net force vs. fraction of edges removed for thresholded, sparsified, and the combined algorithm....
International audienceMolecular simulations allow the study of properties and interactions of molecu...
Atomic force microscopy (AFM) experiments and steered molecular dynamics (SMD) simulations have reve...
(A) Snapshot of simulations with far-field separation Δz∞ = 70nm and Δz∞ = 100nm. Parameters used fo...
Molecular dynamics simulations at the atomic scale are a powerful tool to study the structure and dy...
<div><p>The potential of mean force (PMF) calculation in single molecule manipulation experiments pe...