[Openmd-users] vacuum simulation
Dan Gezelter
gezelter at nd.edu
Tue Jan 2 14:05:55 EST 2018
> On Dec 14, 2017, at 4:20 AM, shehan kapurubandara <madusankakapurubandara at gmail.com> wrote:
>
> i am new to openmd and i want to simulate gold nanoparticle in vacuum conditions. How would I start?
The simplest way to carry out a vaccuum simulation is to set this flag in the MetaData section:
usePeriodicBoundaryConditions = "false";
and then use an ensemble that doesn't couple to a surrounding temperature or pressure bath:
ensemble = "NVE";
That should be all you need.
Best regards,
--Dan Gezelter
*************************************************************
J. Daniel Gezelter
Professor and Director of Undergraduate Studies
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
University of Notre Dame
Notre Dame, IN 46556-5670
gezelter at nd.edu | (574) 631-7595 | http://gezelterlab.org
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