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VI. Test of MD parameters.pdf (1.33 MB)

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

preprint
submitted on 07.02.2021, 17:50 and posted on 09.02.2021, 04:44 by Zhaoxi Sun

Benchmark tests of the integrators are performed on three systems. In the first two systems including the NMA system (ACE-NME) and an AT tract (A7-T7), the conformational change of dihedral flipping is simulated. In the last system malonaldehyde, the intramolecular proton transfer is investigated. The free energy simulation results obtained with two integrators for the equations of motion including the leapfrog (LF) integrator and the leapfrog-middle (LF-middle) scheme are tested extensively.

History

Email Address of Submitting Author

proszx@163.com

Institution

Peking University

Country

China

ORCID For Submitting Author

0000-0001-8311-7797

Declaration of Conflict of Interest

None.

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