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. > -- *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.