Saravanan
Hi I
think we are talking about two completely different things here. If you want to
construct a polymer crystal then the method offered by GaussView is perfectly
fine. If you want to construct an amorphous polymer (what you call 3D structure)
then you cannot use GaussView as this will create only crystalline systems. In
the latter case you need to construct the polymer “by hand” or using
alternative software. Now
regarding the problems you have with the PBC tutorials I would recommend you
don’t waste your time and look for alternative software. VESTA is a good
possibility http://jp-minerals.org/vesta/en/ and you can save the
outputs as PDBs, but I am sure there are other packages (free or otherwise
available). I hope
this helps Thomas From:
owner-chemistry+thomas.gkourmpis==borealisgroup.com!^!ccl.net
[mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com!^!ccl.net] On
Behalf Of 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-chemistryÌl.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 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
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