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• W2000897426 abstract "In the context of molecular dynamics simulations of rare events, the application of constraints on a suitable reaction coordinate has often been found useful for sampling of the free energy barrier. The efficiency of these calculations is hampered by geometrical difficulties, related to the metric factor and inertial forces. Some years ago Mulders et al. [1996, J. chem. Phys., 104, 48691 suggested a way to simplify the approach. Their idea was demonstrated shortly afterwards by Sprik and Ciccotti [1998, J. chem. Phys., 109, 77371. The present paper extends these results to vector reaction coordinate and molecular systems modelled with holonomic constraints." @default.
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• W2000897426 date "2003-09-20" @default.
• W2000897426 modified "2023-09-26" @default.
• W2000897426 title "Constrained reaction coordinate dynamics for systems with constraints" @default.
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• W2000897426 doi "https://doi.org/10.1080/00268970310001592746" @default.
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