Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations

S Reisser and D Poger and M Stroet and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2367-2372 (2017).

DOI: 10.1021/acs.jctc.7b00178

To enhance efficiency in molecular dynamics simulations, forces that vary slowly are often evaluated less often than those that vary rapidly. We show that the multiple-time-step algorithm implemented in recent versions of GROMACS results in significant differences in the collective properties of a system under conditions where the system was previously stable. The implications of changing the simulation algorithm without assessment of potential artifacts on the parametrization and transferability of effective force fields are discussed.

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