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
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
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.
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
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
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
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
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".