From owner-chemistry@ccl.net Mon Jun 16 00:28:01 2008 From: "Don Steiger don.steiger#gmail.com" To: CCL Subject: CCL: Recommendations for MD software? Message-Id: <-37158-080616002533-30699-LHMEcshjAE91Fd4PhkU8DA~~server.ccl.net> X-Original-From: "Don Steiger" Date: Mon, 16 Jun 2008 00:25:29 -0400 Sent to CCL by: "Don Steiger" [don.steiger++gmail.com] I'm testing software for finding the local and global minima of non-linear functions. I would like to try a molecular dynamics program as one of my test cases. Can somebody recommend an appropriate package. The primary features that I would need in an MD package are 1)free and open source, 2)comes with sample test cases, and is easy to use by the non-chemist, and 3) is easily converted from a stand alone program to a function call that returns potential at time t0, and time t0+(delta time) I am looking for a bare bones package without bells and whistles - simplicity of use and modification are my primary criteria. From owner-chemistry@ccl.net Mon Jun 16 04:28:01 2008 From: "Tristan Youngs t.youngs*_*qub.ac.uk" To: CCL Subject: CCL: New version of Aten (0.99). Message-Id: <-37159-080616041502-23551-Tky9fw16z4WX+fs740W+yQ(a)server.ccl.net> X-Original-From: "Tristan Youngs" Date: Mon, 16 Jun 2008 04:14:58 -0400 Sent to CCL by: "Tristan Youngs" [t.youngs#%#qub.ac.uk] Hi all, Your friendly neighborhood coordinate editor / input wizard / generally quite handy tool (in my opinion, anyway!) has received a major update. Long gone are the shadowy days of the 0.98 versions - they never worked very well. Mind you, Linux distributions do it all the time! :) Take a look at the downloads page (http://www.projectaten.org/download/latest/index.html) for a list of the major changes. As always, feedback is appreciated, as are people who wish to take the time and write a filter for their code of choice. Regards, Tris. From owner-chemistry@ccl.net Mon Jun 16 10:00:00 2008 From: "Alcides Simao alsimao~~gmail.com" To: CCL Subject: CCL: GAMESS multi-core calculation (Quad Core) Message-Id: <-37160-080615203336-6035-9O/yc7DhgOtwZ71vwyNiNg+*+server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_1852_9027409.1213549139640" Date: Sun, 15 Jun 2008 17:58:59 +0100 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao.]*[.gmail.com] ------=_Part_1852_9027409.1213549139640 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello Antonio. There is a script, WG_DDE.bat , that allows you to run as many cores as you want, in WinGAMESS. If you wish, I can mail it to you. Best, Alcides ------=_Part_1852_9027409.1213549139640 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello Antonio.

There is a script, WG_DDE.bat , that allows you to run as many cores as you want, in WinGAMESS.

If you wish, I can mail it to you.

Best,

Alcides

------=_Part_1852_9027409.1213549139640-- From owner-chemistry@ccl.net Mon Jun 16 13:09:01 2008 From: "Stephen Todd stodd(a)accelrys.com" To: CCL Subject: CCL: How to model nanoparticles using Materials Studio Message-Id: <-37161-080613042846-31720-bP80qyjeyaNQQXdqqsnzsg*_*server.ccl.net> X-Original-From: "Stephen Todd" Content-Type: multipart/alternative; boundary="----=_Part_6783_26963902.1213342116125" Date: Fri, 13 Jun 2008 08:28:36 +0100 MIME-Version: 1.0 Sent to CCL by: "Stephen Todd" [stodd]*[accelrys.com] ------=_Part_6783_26963902.1213342116125 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi David, There are specific tools available for building nanoclusters from periodic crystal structures in Materials Visualizer. I will reply to you offline giving you more details about how to use and access these. Regards, Stephen On Wed, Jun 11, 2008 at 4:26 PM, David Emole ikemole]~[yahoo.com < owner-chemistry===ccl.net> wrote: > > Sent to CCL by: "David Emole" [ikemole|,|yahoo.com] > Does anyone know how to model nanoparticles in Materials Visualizer > (Materials Studio). I am working on a project to embed nanoparticles in > conjugated polymers using Materials Studio and i have difficulty in > modelling the nanoparticles. > Please, if you know how to do that, you could help me with that.> > > -- Dr Stephen Todd Senior Product Marketing Manager, Materials Studio tel: +44 1223 228659 mobile: +44 774 0029612 fax: +44 1223 228501 Visit http://accelrys.org - the community site for sharing and discussing MaterialsScripts ------=_Part_6783_26963902.1213342116125 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi David,

There are specific tools available for building nanoclusters from periodic crystal structures in Materials Visualizer. I will reply to you offline giving you more details about how to use and access these.

Regards,

Stephen

On Wed, Jun 11, 2008 at 4:26 PM, David Emole ikemole]~[yahoo.com <owner-chemistry===ccl.net> wrote:

Sent to CCL by: "David  Emole" [ikemole|,|yahoo.com]
Does anyone know how to model nanoparticles in Materials Visualizer (Materials Studio). I am working on a project to embed nanoparticles in conjugated polymers using Materials Studio and i have difficulty in modelling the nanoparticles.
Please, if you know how to do that, you could help me with that.



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--
Dr Stephen Todd
Senior Product Marketing Manager, Materials Studio
tel: +44 1223 228659
mobile: +44 774 0029612
fax: +44 1223 228501

Visit http://accelrys.org - the community site for sharing and discussing MaterialsScripts ------=_Part_6783_26963902.1213342116125--