ISSN:
0192-8651
Schlagwort(e):
multiple time steps
;
r-RESPA
;
Verlet method
;
molecular dynamics
;
fast multipole method
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
Numerical experiments are performed on a 36,000-atom protein-DNA-water simulation to ascertain the effectiveness of two devices for reducing the time spent computing long-range electrostatics interactions. It is shown for Verlet-I/r-RESPA multiple time stepping, which is based on approximating long-range forces as widely separated impulses, that a long time step of 5 fs results in a dramatic energy drift and that this is reduced by using an even larger long time step. It is also shown that the use of as many as six terms in a fast multipole algorithm approximation to long-range electrostatics still fails to prevent significant energy drift even though four digits of accuracy is obtained. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1785-1791, 1997
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
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