Thanks for your input. I am studying how a nano droplet spreads on a substrate. I have created a four atomic layer thick FCC lattice surface on which I have introduced water molecules. The entire system is placed inside a box of dimensions 15 nm X 15 nm X 10 nm. The system is similar to the one used in the following article: https://www.cambridge.org/core/journals/journal-of-fluid-mechanics/article/div-classtitlea-molecular-view-of-tannerandaposs-law-molecular-dynamics-simulations-of-droplet-spreadingdiv/E4C863EE2CFE2E17B343D0AAE85D2BB4 I am interested in simulating normal atmospheric conditions in my study.
On 4 March 2017 at 23:30, Alex <nedoma...@gmail.com> wrote: > Once again, please describe your system in more detail, because this isn't > about Gromacs (which will correctly refuse pressure coupling for a finite, > deep-nanoscale system). It is about the meaning of where pressure comes > from in simulations and in reality. > > In a realistic system "1 bar" would come from the air environment + any > water evaporation in equilibrium with the liquid phase of the droplet. Even > if you made your surface periodic, pressure coupling would have nothing to > do with your finite droplet -- it would be in vacuum. Consider this work, > for instance: http://www.nature.com/nmat/journal/v15/n1/abs/nmat4449.html > > Alex > > > > On 3/4/2017 11:17 PM, Rajorshi Paul wrote: > >> Hi Alex, >> >> Like I mentioned, my system consists of a water nano drop on a substrate. >> I >> need my system to be at 1 bar and 298 K. Without pressure coupling, I am >> unable to set the pressure to be at 1 bar. >> >> On 4 March 2017 at 22:18, Alex <nedoma...@gmail.com> wrote: >> >> 1. Could you please provide a physical equivalent of a non-periodic NPT >>> system? >>> 2. Why can't you turn off the barostat, like GMX is asking? >>> >>> Alex >>> >>> >>> On 3/4/2017 8:40 PM, Rajorshi Paul wrote: >>> >>> I am trying to simulate water nano droplet spreading on an FCC crystal >>>> substrate. I have not implemented periodic boundary conditions as my >>>> system >>>> is non-periodic. But when I tried to equilibrate my system in NPT >>>> ensemble, >>>> the program gives me a warning that I should set pressure coupling as >>>> "no". >>>> Is it possible to run NPT equilibration in non-periodic system? >>>> >>>> Thanks! >>>> >>>> Raj. >>>> >>>> -- >>> 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. > -- *Rajorshi Paul * B.Tech. (Hons.), Gold Medallist (IIT Kharagpur) First year Master of Science student Mechanical Engineering Department University of Alberta Edmonton, Alberta Canada. Office: NINT 6-17 Email: rajorshipaul.iit...@gmail.com Phone: +1 780 782 4744 -- 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.
