Re: [gmx-users] NPT equilibration without pbc

Hi, People might find the approach at https://doi.org/10.1017/jfm.2015.517 more rigorous! Mark On Mon, Mar 6, 2017 at 1:58 AM Rajorshi Paul wrote: > Thanks Alex for the suggestion!! > > On 5 March 2017 at 01:49, Alex wrote: > > > I looked

Re: [gmx-users] NPT equilibration without pbc

Thanks Alex for the suggestion!! On 5 March 2017 at 01:49, Alex wrote: > I looked at that paper and there are no attempts to simulate liquid-gas > equilibrium at normal atmospheric pressure. That aside, what the authors > did instead is actually pretty mind-boggling: they

Re: [gmx-users] NPT equilibration without pbc

I looked at that paper and there are no attempts to simulate liquid-gas equilibrium at normal atmospheric pressure. That aside, what the authors did instead is actually pretty mind-boggling: they replaced the droplet with a cylinder by making the system periodic in the out-of-plane direction.

Re: [gmx-users] NPT equilibration without pbc

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

Re: [gmx-users] NPT equilibration without pbc

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

Re: [gmx-users] NPT equilibration without pbc

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 wrote: > 1. Could you please provide a

Re: [gmx-users] NPT equilibration without pbc

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

[gmx-users] NPT equilibration without pbc

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".