Am 30.05.2019 um 10:16 schrieb Webb Foo <lta...@gmail.com>:
Hello everyone,Can you explain me how to estimate the free energy profile from a pimd simulation, like constrained MD?
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Dear Webb Foo,using constrained MD the free energy profile can be computed in terms of the potential of mean force by means of the ensembleaverage of the Lagrange multipliers to constrain your reaction coordinate. You will find a particular good description in the SI ofthe following paper: https://www.pnas.org/content/104/8/2626.shortHowever, when using PIMD, in my opinion the constraint has to be enforced on the ring-polymer centroid, which most likelyrequires a little bit of coding.Best,Thomas Kühne
Am 30.05.2019 um 10:16 schrieb Webb Foo <lta...@gmail.com>:
Hello everyone,Can you explain me how to estimate the free energy profile from a pimd simulation, like constrained MD?--
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