From gezelter at nd.edu Tue Jan 2 14:05:55 2018 From: gezelter at nd.edu (Dan Gezelter) Date: Tue, 2 Jan 2018 14:05:55 -0500 Subject: [Openmd-users] vacuum simulation In-Reply-To: References: Message-ID: <34D222B9-8B9A-447B-9FC9-F8197DC3AF11@nd.edu> > On Dec 14, 2017, at 4:20 AM, shehan kapurubandara 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 *************************************************************