[gmx-users] NPT equilibration without pbc

[Rajorshi Paul]

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 <nedomacho at 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.
>>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
*Rajorshi Paul *
B.Tech. (Hons.), Gold Medallist (IIT Kharagpur)
First year Master of Science student
Mechanical Engineering Department
University of Alberta
Edmonton, Alberta
Canada.
Office: NINT 6-17
Email: rajorshipaul.iitkgp at gmail.com
Phone: +1 780 782 4744