A replica implementation of the maximum-caliber principle
نویسندگان
چکیده
We present an algorithm to correct molecular dynamics non–equilibrium simulations based on the knowledge of time–dependent experimental data. This is inspired by a similar scheme used for equilibrium simulations, and is based on the principle of maximum caliber that guarantees that as little subjective information as possible is added to a model, besides the available experimental data. We also show that the same algorithm, in the case of simplified models, can be used to speed up the computational time needed by a simulation by one to two orders of magnitude.
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