[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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