|From:||Fabian Duarte <Fabian.Duarte@...2160...>|
|Date:||Sun, 27 Aug 2017 10:53:22 +0000|
I see, I'll try that approach. Thank you very much for your help!
From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Saturday, August 26, 2017 6:38 PM
To: Fabian Duarte
Subject: Re: [lammps-users] Quenching in a confined volume
On Sat, Aug 26, 2017 at 12:19 PM, Fabian Duarte <Fabian.Duarte@...2160...> wrote:
why not simply put a "mould" around your system using fix wall//region with a cylindrical region. no need to use fix npt on that one either, since you know up front the volume you want to have. when heating/quenching a system fix npt is not a good idea in the first place. it is easy for a system to expand and disassemble, but it takes, much more time to shrink and reassemble.