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