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

Hello,
I have noticed RASPA implements the orderN 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 ordern algorithm for computing correlation functions, Molecular Simulation, 35:1213, 10841097
Thank you,
Raghu

See:
OCTP: A Tool for Onthefly Calculation of Transport Properties of Fluids with the Ordern 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, 12901294.