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Messages - raghuram14

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Hello,

I have noticed RASPA implements the order-N method to estimate the correlations and diffusion coefficients. Are you aware if there is a similar implementation available in LAMMPS ? Is it possible to implement the routine within the LAMMPS engine? The algorithm I discuss here has been detailed in the following reference:

David Dubbeldam , Denise C. Ford , Donald E. Ellis & Randall Q. Snurr (2009) A new perspective on the order-n algorithm for computing correlation functions, Molecular Simulation, 35:12-13, 1084-1097

Thank you,
Raghu

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