The processes of formation or breakage of any chemical bonds are studied
by QM methods, so you need software working with electronic structures
and running QM calcs. (Like Gaussian, GAMESS, ORCA, Firefly, Priroda,
NWChem or something similar...)
31.05.2017 19:16, pymol-users-requ...@lists.sourceforge.net пишет:
Message: 1
Date: Wed, 31 May 2017 17:02:25 +0530
From: "Susmita/Rajib"<bkpsusmi...@gmail.com>
To:pymol-users@lists.sourceforge.net
Subject: [PyMOL] Is it possible in Pymol to determine Individual Bond
Dissociation Energy for any Bond in organic molecules?
Message-ID:
<CAEG4cZXvSF0An=mU0vKNK+qfJMo-6Kg=dlv+uvlab13asso...@mail.gmail.com>
Content-Type: text/plain; charset="UTF-8"
Hello, Illustrious Members!
I have a query:
Let us assume one is in possession of a particular named organic reaction.
In that reaction a set of reactants change into a set of products.
It is very easy to observe in those named reactions as to which bonds
have broken down to form other newer bonds.
Is it possible in Pymol to determine Individual Bond Dissociation
Energy for any such Bond of those reactants and products?
Regards
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