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Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular
Sabine Reißer1,2, David Poger1,2, Martin Stroet1,2
1Institute of Biological Interfaces (IBG-2) and ‡Department of Theoretical Chemical Biology, Institute of Physical Chemistry, Karlsruhe Institute of Technology , 76131 Karlsruhe, Germany.
Abstract:
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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