Dear Mauro Francesco Sgroi, > 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?
This would mean that the diffusion constant evaluated from the "full trajectory" was different from the evaluated one only using the "later part of the trajectoroy". Right? In this case, the calculated diffusion cofficient is apparently affected by its 'particular' initial configuration and hence it is not suitable as a diffusion "constant" because it will vary depending on the initial configulation. The effect of the initial configuration may be weired off after several hundred thousand MD time steps, and you should always use the later part of the trajectory data to evaluate the diffusion "constant". > 2023/03/24 19:49、Mauro Francesco Sgroi <maurofrancesco.sg...@unito.it>のメール: > > 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 > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
