From owner-chemistry@ccl.net Tue Apr 18 06:49:01 2017 From: "Jan Halborg Jensen jhjensen**chem.ku.dk" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52756-170418064756-974-2EDJULzJLg2FBYOH1oJFpA^^^server.ccl.net> X-Original-From: Jan Halborg Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_3C2CDCE2322343B7B686C1FF61B0C99Akudk_" Date: Tue, 18 Apr 2017 10:47:47 +0000 MIME-Version: 1.0 Sent to CCL by: Jan Halborg Jensen [jhjensen-$-chem.ku.dk] --_000_3C2CDCE2322343B7B686C1FF61B0C99Akudk_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Eduardo This site is very nice http://symmetry.otterbein.edu/ Best regards, Jan On 17 Apr 2017, at 16:35, Eduardo edulsa##quimica.ufpr.br > wrote: Sent to CCL by: Eduardo [edulsa.**.quimica.ufpr.br] Dear I am looking for a GUI software, free preferably, that allow to show to my = students molecular symmetry elements in molecular structures. I found, sear= ching using google, a software produced by MolWave (3DMolSymm) but I am afr= aid that it doesnot allow me to add or rebuild molecular, restricting me to= a 48 molecular data bank structure. For use a command line program, there is as very robust software wrote by S= . Pachkovsky, that is very easy and useful, but unfortunately, there is no = GUI interface or output. Thank you in advance for your attention Eduardo -- Eduardo Lemos de Sa Associated Professor at Chemistry Department Universidade Federal do Parana Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil phone: +55(41)33613300 fax : +55(41)33613186 Voip Number: call to (41) 33613600 (listen to the message and type 10531185) -=3D This is automatically added to each message by the mailing script =3D-E-mail to subscribers: CHEMISTRY**ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST**ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistry/a= nnouncements/conferences/http://www.ccl.net/spammers.txt--_000_3C2CDCE2322343B7B686C1FF61B0C99Akudk_ Content-Type: text/html; charset="us-ascii" Content-ID: <476E8C7B77D0C340B98F91CA74BE3973**alumni.ku.dk> Content-Transfer-Encoding: quoted-printable Dear Eduardo

This site is very nice http://symmetry.otterbein.edu/

Best regards, Jan

On 17 Apr 2017, at 16:35, Eduardo edulsa##quimica.ufpr.br <owner-chemistry**ccl.net> wrote:

Sent to CCL by: Eduardo [edulsa.**.quimica.ufpr.br]
Dear


I am looking for a GUI software, free preferably, that allow to show to my = students molecular symmetry elements in molecular structures. I found, sear= ching using google, a software produced by MolWave (3DMolSymm) but I am afr= aid that it doesnot allow me to add or rebuild molecular, restricting me to a 48 molecular data bank struc= ture.

For use a command line program, there is as very robust software wrote by S= . Pachkovsky, that is very easy and useful, but unfortunately, there is no = GUI interface or output.


Thank you in advance for your attention


Eduardo


--
Eduardo Lemos de Sa
Associated Professor at Chemistry Department
Universidade Federal do Parana
Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil
phone: +55(41)33613300
fax  : +55(41)33613186
Voip Number: call to (41) 33613600 (listen to the message and
type 10531185)



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--_000_3C2CDCE2322343B7B686C1FF61B0C99Akudk_-- From owner-chemistry@ccl.net Tue Apr 18 11:06:00 2017 From: "David Case david.case^-^rutgers.edu" To: CCL Subject: CCL: Release of AmberTools17 Message-Id: <-52757-170418081117-1066-MViIdhx4uG6AFGQWrhHVkw],[server.ccl.net> X-Original-From: David Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Tue, 18 Apr 2017 08:11:11 -0400 MIME-Version: 1.0 Sent to CCL by: David Case [david.case]|[rutgers.edu] On behalf of many developers (see http://ambermd.org/contributors.html), I am pleased to announce the release of AmberTools17. This contains all of the Amber programs except pmemd, and is intended to work alongside (in the same directory tree) as pmemd from Amber16. For information about new features, downloading and installation, please visit: http://ambermd.org/#AmberTools If you already have AmberTools16, just type "./update_amber --upgrade" in your AMBERHOME directory, and follow the prompts. If you are a new user, please visit the web page above. We are also providing, for the first time, a binary (pre-compiled) version for Linux and MacOS using the conda package manager; again see the web page above for details. Thanks to everyone who helped make this possible. ....dave case