CCL: Freeware Amorphous Builder
- From: Jussi Lehtola <jussi.lehtola*o*helsinki.fi>
- Subject: CCL: Freeware Amorphous Builder
- Date: Fri, 2 Sep 2011 15:42:14 +0300
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" <owner-chemistry(~)ccl.net>
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.
--
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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
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Jussi Lehtola, FM Tohtorikoulutettava
jussi.lehtola(~)helsinki.fi Fysiikan laitos
http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto
TyÃpuhelin: (0)9 191 50 632
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