CCL: Freeware Amorphous Builder
- From: Tasaka Tomo <t.tasaka(a)gmail.com>
- Subject: CCL: Freeware Amorphous Builder
- Date: Fri, 2 Sep 2011 07:48:52 +0900
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).
if there are other recommended software packages which can build
amorphous solids/polymers, please advise. Or, do most people use a
cook and quench method with classical MD?
I appreciate any information you can provide.
Thanks,
Tomo
2011/8/26 Jussi Lehtola jussi.lehtola#,#helsinki.fi
<owner-chemistry]=[ccl.net>:
>
> Sent to CCL by: Jussi Lehtola [jussi.lehtola*helsinki.fi]
> On Fri, 26 Aug 2011 02:49:50 -0400
> "Thomas Gkourmpis thomas.gkourmpis * borealisgroup.com"
> <owner-chemistry!=!ccl.net> wrote:
>> I am looking for a freely available amorphous builder for
>> constructing initial configurations of polymers using periodic
>> boundary conditions for molecular dynamics simulations. Can anyone
>> make any suggestions?
>
> Try packmol:
>
> http://www.ime.unicamp.br/~martinez/packmol/
> --
> --------------------------------------------------------
> 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
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