Dear all, I would need a clarification about the calculation of the diffusion coefficient. Using the restart function, the diffusion coefficient is calculated using the full trajectory from the initial step or just using the last part of the trajectory calculated with the restarted calculation?
Many thanks in advance and best regards, Mauro Sgroi. _______________________ Dr. *Mauro Francesco Sgroi* Department of Chemistry University of Turin Via P. Giuria, 9 I-10125 TORINO (Italy) Tel. +39 011-670-8372 +39 011-670-7364 e-mail: maurofrancesco.sg...@unito.it Web: www.met.unito.it www.chimica.unito.it Orcid: https://orcid.org/0000-0002-0914-4217
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