From owner-chemistry-: at :-ccl.net Fri Oct 5 14:15:00 2012 From: "Sharan sara180681]-[gmail.com" To: CCL Subject: CCL:G: Polymer Construction Message-Id: <-47728-121005134945-11344-1bWQpb8zKvQ2ihZTvsy3JQ_-_server.ccl.net> X-Original-From: Sharan Content-Type: multipart/alternative; boundary=bcaec54ee77cd87f2204cb537ee5 Date: Fri, 5 Oct 2012 23:19:37 +0530 MIME-Version: 1.0 Sent to CCL by: Sharan [sara180681()gmail.com] --bcaec54ee77cd87f2204cb537ee5 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi Gkourmpis Thomas At first i would like to thank, for you reply. In Gauss View using Periodic Boundary Conditions (PBC) one can construct Polymer unit cell, after which super cell is constructed. This resembles the whole polymer, is what my understanding. I don't think so the constrain of, number of repeating units comes into picture. But my problem is the steps given for building the unit cell is not clear to me. There are 20 steps, using these steps i want to construct a polymer of my interest. When you say "construct by hand are you referring to PBC or just regular 3D structure of a monomer? With regards Saravanan On Thu, Oct 4, 2012 at 4:02 PM, Gkourmpis, Thomas Thomas.Gkourmpis## borealisgroup.com wrote: > Hi**** > > ** ** > > Regarding the polymer in Gaussian the question is how many repeating unit= s > you need. If you need only a few units and each is small you can always > construct it by hand in GaussView. If on the other hand you want a =93pro= per=94 > chain with many units then you=92ll be better off if you use any of the > builders used in Molecular Dynamics packages and construct your system > there. Then you can convert it to any file that Gaussian can read and use > it as you see fit.**** > > ** ** > > Have I answered your question or I misunderstood something?**** > > ** ** > > Thomas**** > > ** ** > > *From:* owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com-x-ccl.net= [mailto: > owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com-x-ccl.net] *On Be= half > Of *Sharan sara180681%%gmail.com > *Sent:* Thursday, October 04, 2012 10:59 AM > *To:* Gkourmpis, Thomas > *Subject:* CCL:G: Polymer Construction**** > > ** ** > > Hi **** > > **** > > Can somebody help me in constructing Polymeric unit in Gaussian for > optimization. I am not clear on constructing the Translational vector for > polymeric unit. I went through the example given in Gaussian 03, I am not > clear on few fixed values supplied in the examples in constructing the > polymeric unit. **** > > **** > > Some helping hand will be greateful.. thanks in advance.**** > > **** > > With best regards**** > > **** > > **************************************************** > Dr. I. SARAVANAN, M.Sc., M.Phil., PGDCA., PGDHRM., Ph.D., > Consultant, ***** > This Email and any files transmitted with it are confidential and intende= d > solely for the use of the individual or the entity to whom it is addresse= d. > If you have received this Email by error, please notify the sender and > delete the material from any storage device. Borealis extends no warranti= es > and makes no representations as to the accuracy or completeness of the > information provided. It is the customer's responsibility to inspect and > test our products and technical advice in order to satisfy itself as to t= he > suitability of the products and technical advice for the customer's > particular purpose. --=20 ************************************************** Dr. I. SARAVANAN, M.Sc., M.Phil., PGDCA., PGDHRM., Ph.D., Consultant, **PerkinElmer Informatics,* UVJ Technologies Pvt.Ltd, 3rd Floor ,Plot No. 16 A, Cochin Special Economic Zone (CSEZ) Seaport Airport Road, Kakkanad, Cochin - 682 037 Kerala ************************************************** Res: No. 10, Neithal street, Solainagar, Muthialpet, Puducherry - 605 003 Cell: 9895079171 ************************************************** --bcaec54ee77cd87f2204cb537ee5 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
Hi Gkourmpis Thomas
=A0
At first i would like to t= hank, for you reply.
=A0
In Gauss View using Periodic = Boundary Conditions (PBC) one can construct Polymer unit cell, after which = super cell is constructed. This resembles the whole polymer, is what my und= erstanding. I don't think so the constrain of, number of repeating unit= s comes into picture.
=A0
=A0
But my problem is the steps given for buil= ding the unit cell is not clear to me. There are 20 steps, using these step= s=A0i want to construct a polymer of my interest.
=A0
W= hen you say "construct by hand are you referring to PBC or just regula= r 3D structure of a monomer?
=A0
With regards
Saravanan

On Thu, Oct 4, 2012 at 4:02 PM, Gkourmpis, Thomas Thomas.G= kourmpis##borealisgroup.com <owner-chemistry#,#ccl.net> wrote:
Hi

= =A0

Regarding the polymer in Gaussian the question is how many repeati= ng units you need. If you need only a few units and each is small you can a= lways construct it by hand in GaussView. If on the other hand you want a = =93proper=94 chain with many units then you=92ll be better off if you use a= ny of the builders used in Molecular Dynamics packages and construct your s= ystem there. Then you can convert it to any file that Gaussian can read and= use it as you see fit.

=A0

Have I answered your question or I misunder= stood something?

=A0

Thomas=

=A0

From: owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com-x-ccl.net [mailto:owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com-x-ccl.net] On Behalf Of Sharan sara180681%%gmail.com
Sent: Thursday, October 04, 2012 10:59 AM
To: Gkourmpis, T= homas
Subject: CCL:G: Polymer Construction

=A0

=

Hi

=A0

Can somebody help= me in constructing Polymeric unit in Gaussian for optimization. I am not c= lear on constructing the Translational vector for polymeric unit. I=A0went = through the example given in Gaussian 03, I am not clear on few fixed value= s supplied in the examples in constructing the polymeric unit.

=A0

Some helping hand will be greateful.. thanks in advance.<= /u>

=A0

=

With best regards

=A0=

******************= *******************************
Dr. I. SARAVANAN, M.= Sc., M.Phil., PGDCA., PGDHRM., Ph.D.,
Consultant,

=
This Email and any files transmitted with it are confidential and intended = solely for the use of the individual or the entity to whom it is addressed.= If you have received this Email by error, please notify the sender and del= ete the material from any storage device. Borealis extends no warranties an= d makes no representations as to the accuracy or completeness of the inform= ation provided. It is the customer's responsibility to inspect and test= our products and technical advice in order to satisfy itself as to the sui= tability of the products and technical advice for the customer's partic= ular purpose.



--
***********************= **************************
Dr. I. SARAVANAN, M.Sc., M.Phil., PGDCA., PGD= HRM., Ph.D.,
Consultant, PerkinElmer Informatics,
UVJ Technologies Pvt.Ltd, 3rd Floor ,Plot No. 16 A, Cochin Special Eco= nomic Zone (CSEZ) Seaport Airport Road, Kakkanad,
Cochin - 682 03= 7
Kerala =09
*************************************************
Re= s: No. 10, Neithal street, Solainagar, Muthialpet,
Puducherry - 605 003<= br>Cell: 9895079171
*************************************************

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