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.
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