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Another gain would be improving the robustness of approaches to calculate the perturbation between the two potentials.
This step is followed by iterative refinement of the reference potential in order to minimize the energy difference between the two potentials, as described below and shown in Fig. 7.
If the statistics is saturated, the predicted scores of a structure from the test set should not differ considerably between the two potentials implementations, i.e. the one based on the full and the reduced training set.
The free-energy associated with moving between the two potentials (E REF and E TARGET ) can then be evaluated using the standard (FEP) formula [53]: (8) δG λ m → λ m + 1 = − kT ln exp − ε m + 1 − ε m / kT ε m where 〈〉 designates an average over molecular dynamics (MD) trajectories propagated over ε m.
In this context, PD provides an alternative gradual and controlled way to make the physically-based reference potential as close as possible to the target potential in order to reduce the discrepancies between the two potentials during the actual simulations [119] (for a detailed description of this method we refer the reader to Refs [28,119]).
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As a result, Maddux won the first meeting between the two potential Hall of Fame pitchers, now wily 37-year-olds who have combined for 524 victories in their careers.
And so sadly, though there were certainly a few science related announceables, we didn't get to see a debate between the two potential science ministers, Kim Carr and Sophie Mirabella.
Perhaps not surprisingly, in the question about apportioning blame between the two potential malefactors, Tea Party sympathizers were tremendously more likely to assign more blame to the government.
Chemisorption barrier and partial charge transfer to the metal for transition between the two potential minima have been examined and compared with experimental data.
The proposed Christmas Tree format of a debate between Ukip, Labour, the Conservatives and the Liberal Democrats followed by a debate between Labour, the Conservatives and the Liberal Democrats culminating in a head-to-head debate between the two potential prime ministers, Ed Miliband and David Cameron, has a creative logic but an array of flaws.
Axelrod argues in relation to presidential campaigns that public opinion is not looking for a replica, but a remedy – and so in this election he is happy to emphasise the gulf between the two potential prime ministers on offer in Britain.
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between the two candidates
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between the two probabilities
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between the two versions
between the two leads
between the two crashes
between the two worlds
between the two camps
between the two shuffles
between the two numbers
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com