CCL:G: Polymer Construction

[Sharan <sara180681#gmail.com>]

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 <owner-chemistry#,#ccl.net> wrote:

Hi

 

Regarding the polymer in Gaussian the question is how many repeating units 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 “proper” chain with many units then you’ll 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==borealisgroup.com-x-ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com-x-ccl.net] On Behalf 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

 

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