Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

And finally, Dr. Timofey Tyugashev, who was the first to post his response to my query, perhaps put in a comma between "Bond" and "Dissociation" in the subject head, "[PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

[Quote] On 02/06/2017, Osvaldo Martin wrote: ...send me a private message if you want further details on this topic ...[/Quote] Sir, I wouldn't want to waste your precious time! Not chemical reaction per se, Sir, but only Bond Dissociation Energies of individual bonds

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

Dear Rajib, Pymol reads atom labels and positions from a coordinate file. It then determines which atoms are bonded based on distance criteria. That is used to draw the molecule. Pymol also has an internal library of molecules and fragments, with atoms and bonds, which can be used to build bigger

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

Hi Rajib, Probably part of the confusion is due to the meaning of "determine the structure". I understand "determine" can have different meaning in different contexts. In my area of research "determine" generally means to use experimental methods like X-ray crystallography or NMR to establish the

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

No, Dr. Wassenaar, Sir! People have confused me. After two years, I am told that: [Quote]PyMol does not use QM methods. It also does not "determine the structures of molecules" [/Quote] I need my illustrious peers to clarify me regarding all my queries in all my posts in the present thread.

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

Hi Rajib, The bonds are determined based on a distance cutoff. Hope it helps, Tsjerk On Jun 1, 2017 21:15, "Susmita/Rajib" wrote: How come we see structures of molecules in PyMol? https://en.wikipedia.org/wiki/PyMOL

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

How come we see structures of molecules in PyMol? https://en.wikipedia.org/wiki/PyMOL -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

PyMol does not use QM methods. It also does not "determine the structures of molecules". -David > On Jun 1, 2017, at 12:38 AM, Susmita/Rajib wrote: > > Thank you, Dr. Tyugashev, for replying to my query. > Doesn't PyMol also use those QM methods to determine the

Re: [PyMOL] Is it possible in Pymol to determine Individual Bond, Dissociation Energy for any Bond in organic molecules?

Thank you, Dr. Tyugashev, for replying to my query. Doesn't PyMol also use those QM methods to determine the structures of molecules? Then why not PyMol be capable of yielding such values for individual bonds? -- Check

[PyMOL] Is it possible in Pymol to determine Individual Bond Dissociation Energy for any Bond in organic molecules?

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