Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling

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https://hal.univ-lorraine.fr/hal-02267741
Contributor : Manuel Ruiz-Lopez <>
Submitted on : Monday, August 19, 2019 - 4:55:25 PM
Last modification on : Tuesday, September 24, 2019 - 1:19:23 AM

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Marilia Martins-Costa, Manuel Ruiz-Lopez. Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. Journal of Computational Chemistry, Wiley, 2017, 38 (10), pp.659-668. ⟨10.1002/jcc.24723⟩. ⟨hal-02267741⟩

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