[gmx-users] NPT equilibration without pbc

Alex nedomacho at gmail.com
Sun Mar 5 06:18:43 CET 2017

1. Could you please provide a physical equivalent of a non-periodic NPT 
2. Why can't you turn off the barostat, like GMX is asking?


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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