Author Topic: Order-N Implementation for Computing MSD  (Read 290 times)

raghuram14

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Order-N Implementation for Computing MSD
« on: April 30, 2021, 04:14:32 PM »
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

David Dubbeldam

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Re: Order-N Implementation for Computing MSD
« Reply #1 on: May 04, 2021, 07:51:43 PM »
See:

OCTP: A Tool for On-the-fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
S.H. Jamali, L. Wolff, T.M. Becker, M. de Groen, M. Ramdin, R. Hartkamp, A. Bardow, T.J.H. Vlugt, O.A. Moultos
Journal of Chemical Information and Modeling, 2019, 59, 1290-1294.