MOLECULAR DYNAMICS DIFFERENCE SCHEMES. 3. TEST SIMULATION RESULTS
V. N. Sofronov, K. S. Mokina, V. E. Shemarulin
VANT. Ser.: Mat. Mod. Fiz. Proc 2011. Вып.4. С. 39-49.
The simulation results for the test problem built on exact solutions for Newton, Morse and Lennard-Jones potentials are discussed in this paper. The problem parameters were used for checking the stability, accuracy and conservatism of the Verlet difference scheme - the most widespread scheme in the molecular dynamics simulations, and of the RKN4 three-phase scheme belonging to the class of schemes preserving the canonical character of the phase flow, chosen as an alternative of the former. The behaviors of the difference schemes and the numerical solutions were studied for the case of breach of the conditions of analytical solution stability. The RKN4 scheme has demonstrated high conservatism on asymptotically big times, and significant gain in the accuracy/efficiency ratio in comparison with Verlet.Keywords: molecular dynamics, Newton potential, classical and modified Morse potential, Lennard-Jones potential, molecular dynamics difference schemes.
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