A Benchmark Test on the Leapfrog Integrator and its Middle Alternative
2021
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.
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