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Derivation and testing of explicit equations of motion for polymers described by internal coordinates

โœ Scribed by A.K Mazur; V.E Dorofeev; R.A Abagyan

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
642 KB
Volume
92
Category
Article
ISSN
0021-9991

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## Abstract The stability of a general molecular dynamics (MD) integration scheme is examined for simulations in generalized (internal plus external) coordinates (GCs). An analytic expression is derived for the local error in energy during each integration time step. This shows that the explicit de