Speed of Ion Mobility Calculations

Much larger gains are available from amending the integration scheme for orientational averaging. Variables in multidimensional Monte Carlo (MC) procedures are often sampled with equal frequency, but that is not mandatory. A uniform 

The acceleration would be similar for SEDI, making it practical for medium-size ions. The expense of TC method is not dominated by rotation operations. Hence their cutting will produce only modest gains and optimization efforts would have to aim at the trajectory propagation. 

FIGURE 1.29 Expense of PA and EHSS calculations with variable number of shots/round relative to Mobcal code (horizontal line) at equal accuracy, for bradykinin (circles), ubiquitin (triangles), and albumin (line). Near-optimum choices of 50 and 20 shots/round for PA and EHSS, respectively, are marked by vertical bars. (From Shvartsburg, A. A., Mashkevich, S.V., Baker, E.S., Smith, R.D., J. Phys. Chem. A, 111, 2002, 2007.) 

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