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RASPA => Simulation algorithms and theory => Topic started by: raghuram14 on April 30, 2021, 04:14:32 PM

Title: Order-N Implementation for Computing MSD
Post by: raghuram14 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

Title: Re: Order-N Implementation for Computing MSD
Post by: David Dubbeldam 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.