FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W89431391> ?p ?o ?g. }

• W89431391 endingPage "174" @default.
• W89431391 startingPage "146" @default.
• W89431391 abstract "The primary objective of this paper is to explain the derivation of symplectic mollified Verlet-I/r-RESPA (MOLLY) methods that overcome linear and nonlinear instabilities that arise as numerical artifacts in Verlet-I/r-RESPA. These methods allow for lengthening of the longest time step used in molecular dynamics (MD). We provide evidence that MOLLY methods can take a longest time step that is 50% greater than that of Verlet-I/r-RESPA, for a given drift, including no drift. A 350% increase in the timestep is possible using MOLLY with mild Langevin damping while still computing dynamic properties accurately. Furthermore, longer time steps also enhance the scalability of multiple time stepping integrators that use the popular Particle Mesh Ewald method for computing full electrostatics, since the parallel bottleneck of the fast Fourier transform associated with PME is invoked less often. An additional objective of this paper is to give sufficient implementation details for these mollified integrators, so that interested users may implement them into their MD codes, or use the program ProtoMol in which we have implemented these methods.Using simple analysis of a 1-d model problem we show the linear instability present in Verlet-I/r-RESPA at approximately half the period of the fastest motion, and more interestingly, how the mollified methods can be designed to overcome them. The paper also includes an experimental component that shows how these methods overcome instability barriers in practice.We also present evidence that more complicated instabilities are present in Verlet-I/r-RESPA than linear analysis reveals. In particular, we postulate nonlinear resonance mechanisms hereto ignored, although these mechanisms are known for leapfrog. This means that Verlet-I/r-RESPA is no better than leapfrog if one wants a simulation with no drift. Currently, we use mild Langevin damping to overcome these nonlinear instabilities, but it is possible to design symplectic MOLLY integrators that are nonlinearly stable as well." @default.
• W89431391 created "2016-06-24" @default.
• W89431391 creator A5012543121 @default.
• W89431391 creator A5013769127 @default.
• W89431391 creator A5021764698 @default.
• W89431391 creator A5022556908 @default.
• W89431391 creator A5039906501 @default.
• W89431391 creator A5051853078 @default.
• W89431391 creator A5061863108 @default.
• W89431391 date "2002-01-01" @default.
• W89431391 modified "2023-10-16" @default.
• W89431391 title "Overcoming Instabilities in Verlet-I/r-RESPA with the Mollified Impulse Method" @default.
• W89431391 cites W1009246206 @default.
• W89431391 cites W1596592269 @default.
• W89431391 cites W1964730929 @default.
• W89431391 cites W1976206179 @default.
• W89431391 cites W1976499671 @default.
• W89431391 cites W1983702722 @default.
• W89431391 cites W1994309501 @default.
• W89431391 cites W2005386550 @default.
• W89431391 cites W2005442221 @default.
• W89431391 cites W2014439731 @default.
• W89431391 cites W2017835622 @default.
• W89431391 cites W2018058849 @default.
• W89431391 cites W2023305549 @default.
• W89431391 cites W2027408247 @default.
• W89431391 cites W2029199205 @default.
• W89431391 cites W2043666236 @default.
• W89431391 cites W2051352867 @default.
• W89431391 cites W2053943904 @default.
• W89431391 cites W2065815743 @default.
• W89431391 cites W2067174909 @default.
• W89431391 cites W2067964076 @default.
• W89431391 cites W2075760680 @default.
• W89431391 cites W2080729782 @default.
• W89431391 cites W2084367325 @default.
• W89431391 cites W2085283276 @default.
• W89431391 cites W2103815459 @default.
• W89431391 cites W2111906305 @default.
• W89431391 cites W2117563175 @default.
• W89431391 cites W2121027424 @default.
• W89431391 cites W2131786814 @default.
• W89431391 cites W2152509830 @default.
• W89431391 cites W2156871002 @default.
• W89431391 cites W2157268641 @default.
• W89431391 cites W2162721376 @default.
• W89431391 doi "https://doi.org/10.1007/978-3-642-56080-4_7" @default.
• W89431391 hasPublicationYear "2002" @default.
• W89431391 type Work @default.
• W89431391 sameAs 89431391 @default.
• W89431391 citedByCount "9" @default.
• W89431391 countsByYear W894313912015 @default.
• W89431391 countsByYear W894313912017 @default.
• W89431391 crossrefType "book-chapter" @default.
• W89431391 hasAuthorship W89431391A5012543121 @default.
• W89431391 hasAuthorship W89431391A5013769127 @default.
• W89431391 hasAuthorship W89431391A5021764698 @default.
• W89431391 hasAuthorship W89431391A5022556908 @default.
• W89431391 hasAuthorship W89431391A5039906501 @default.
• W89431391 hasAuthorship W89431391A5051853078 @default.
• W89431391 hasAuthorship W89431391A5061863108 @default.
• W89431391 hasConcept C11413529 @default.
• W89431391 hasConcept C121332964 @default.
• W89431391 hasConcept C149635348 @default.
• W89431391 hasConcept C158622935 @default.
• W89431391 hasConcept C207821765 @default.
• W89431391 hasConcept C2776257435 @default.
• W89431391 hasConcept C2780513914 @default.
• W89431391 hasConcept C31258907 @default.
• W89431391 hasConcept C41008148 @default.
• W89431391 hasConcept C45600393 @default.
• W89431391 hasConcept C57879066 @default.
• W89431391 hasConcept C59593255 @default.
• W89431391 hasConcept C62520636 @default.
• W89431391 hasConcept C79518650 @default.
• W89431391 hasConceptScore W89431391C11413529 @default.
• W89431391 hasConceptScore W89431391C121332964 @default.
• W89431391 hasConceptScore W89431391C149635348 @default.
• W89431391 hasConceptScore W89431391C158622935 @default.
• W89431391 hasConceptScore W89431391C207821765 @default.
• W89431391 hasConceptScore W89431391C2776257435 @default.
• W89431391 hasConceptScore W89431391C2780513914 @default.
• W89431391 hasConceptScore W89431391C31258907 @default.
• W89431391 hasConceptScore W89431391C41008148 @default.
• W89431391 hasConceptScore W89431391C45600393 @default.
• W89431391 hasConceptScore W89431391C57879066 @default.
• W89431391 hasConceptScore W89431391C59593255 @default.
• W89431391 hasConceptScore W89431391C62520636 @default.
• W89431391 hasConceptScore W89431391C79518650 @default.
• W89431391 hasLocation W894313911 @default.
• W89431391 hasOpenAccess W89431391 @default.
• W89431391 hasPrimaryLocation W894313911 @default.
• W89431391 hasRelatedWork W1657880117 @default.
• W89431391 hasRelatedWork W2030180862 @default.
• W89431391 hasRelatedWork W2163206513 @default.
• W89431391 hasRelatedWork W2190914950 @default.
• W89431391 hasRelatedWork W2900876247 @default.
• W89431391 hasRelatedWork W3017231357 @default.

• next