Hi, It's very likely a good idea to get the velocity distribution right, for the situation you're trying to model. Check out https://www.livecomsjournal.org/article/5957-best-practices-for-foundations-in-molecular-simulations-article-v1-0 (and the other great LiveComsJ material!)
Mark On Thu, 12 Mar 2020 at 07:14, Hadi Rahmaninejad <ha.rahma...@gmail.com> wrote: > Hello Gromacs users, > > I hope you are well. I am doing a simulation to get the diffusion > coefficient of some gas molecules in a material structure. After > minimization and solvation, I run NVT and then NPT to equilibrate the > system, and then for production again I am running NPT step. My first > question is that which system (NVT vs NPT) is more suitable for diffusion > of gas molecule in a solvent? Second, does this point affect my result > which 'temperature coupling' I am using? I highly appreciate if you can > help me with this. > > Warm regards, > Hadi > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
