[gmx-users] NPT equilibration without pbc

Rajorshi Paul rajorshipaul.iitkgp at gmail.com
Sun Mar 5 04:40:58 CET 2017

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?



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