From owner-chemistry@ccl.net Fri Sep 2 09:28:00 2011 From: "Jussi Lehtola jussi.lehtola/./helsinki.fi" To: CCL Subject: CCL: Freeware Amorphous Builder Message-Id: <-45377-110902084227-31930-LlQZfzaCuSiN4GUiJTHkzg[#]server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 2 Sep 2011 15:42:14 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola ~~ helsinki.fi] On Fri, 2 Sep 2011 07:48:52 +0900 "Tasaka Tomo t.tasaka(a)gmail.com" wrote: > Sent to CCL by: Tasaka Tomo [t.tasaka . gmail.com] > Hello, > > packmol is a useful tool to build an initial structure for such MD. > however, it seems to unsuitable for amorphous solids(e.g. no PBC > support). You can circumvent this deficiency by creating a slightly smaller box with packmol. You'll probably have to cook'n'cool the structure anyway, since the created packing is very probably just a local minimum. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola(~)helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola(~)helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 --------------------------------------------------------