[gmx-users] NPT equilibration without pbc
rajorshipaul.iitkgp at gmail.com
Sun Mar 5 07:17:24 CET 2017
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 <nedomacho at gmail.com> wrote:
> 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
>> is non-periodic. But when I tried to equilibrate my system in NPT
>> the program gives me a warning that I should set pressure coupling as
>> Is it possible to run NPT equilibration in non-periodic system?
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*Rajorshi Paul *
B.Tech. (Hons.), Gold Medallist (IIT Kharagpur)
First year Master of Science student
Mechanical Engineering Department
University of Alberta
Office: NINT 6-17
Email: rajorshipaul.iitkgp at gmail.com
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