Basically, I want to calculate the torsion angle potential (Vn) for the force field parameter development. For that I performed the potential energy surface (PES) scan with rotating a bond by 360 degree with a step size of 10 degree. The calculated QM energy by PES are fitted to the Fourier series.
By the Fourier fitting, I got Fourier coefficient like a0, a1, b1, a2, b2, a3, b3 but I am not able to understand that how can I get torsion potential (Vn) from the calculated Fourier coefficient?.
Please suggest me.
Dear Nandan Kumar,
"What I have or not, It's not matter. What I am doing or what I am planning to do, it's matter."
Really? In this case we could employ monkeys for scientific work....
You want to use FT series expansion, but you do not understand it.... it is not the lack of experience....it shows only your low quality knowledge. It is very sad, that you would not like to develop your knowledge.
You want to get only a cheap answer....and at the end of your work you will not be able to judge the goodness of your result, because you were a lazy guy.
Do you have a supervisor? I guess you did not live on the Moon. Please read textbooks, and learn the basic math (Fourier representation of functions) before you try to do any "science". I know, the reading of textbooks is a very obsolete method, but I promise....it will work.
this paper might be useful for you
Theoretical Calculations on the Torsion Potential ....... in Aqueous Solution
Peter I. Nagy *
Department of Medicinal and Biological Chemistry, The University of Toledo, Toledo, Ohio 43606-3390
J. Phys. Chem. A, 2002, 106 (11), pp 2659–2670
DOI: 10.1021/jp013416n
Dear Péter Szabó
What I have or not, It's not matter. What I am doing or what I am planning to do, it's matter. After reading basics of these things then I started. But some time due to lack of experience or out of research area , we don't able to decide It is right or wrong. So It's better to get some idea to evaluate own things by interacting someone or using scientific platform.
Thank You lot for such a impressive answer of my question.
Thank You so much Majid Monajjemi sir for replying me and suggesting me a good literature.
Defiantly I will contact to you for further discussion.
Thanks a lot.
Dear Nandan Kumar,
"What I have or not, It's not matter. What I am doing or what I am planning to do, it's matter."
Really? In this case we could employ monkeys for scientific work....
You want to use FT series expansion, but you do not understand it.... it is not the lack of experience....it shows only your low quality knowledge. It is very sad, that you would not like to develop your knowledge.
You want to get only a cheap answer....and at the end of your work you will not be able to judge the goodness of your result, because you were a lazy guy.
Dear Péter Szabó
Before becoming a good researcher.. we should be a good man kind and by seeing your attitude or your word selection... I can definitely understand that "who is monkey for this scientific world. What u r thinking about u..I don't know... but u should be in ur limit. What I know as a biologist I am satisfied.
The exchange between Peter Szabo and Nadan Kumar is completely sterile. I have read a lot of very naïve or very basic questions on this forum. Nevertheless, I answered when I thought to be knowledgeable. In particular I tried to get a more precise question. In this case, the question should include the type of (sp3?) bond(s): C(H2)-C(H2) and others C-C, C-O(H), C-O(R), C-N(H2), etc.
Dear Jean-François Gal
Metal-ion lone pair bond (between metal ion and water) are taken. One of the considered torsion angle is O - M - O - H (where O and H from water and M is metal ion).
I was never confronted to such systems. Sorry, but I can only tell you to search for recent reviews using the adequate key words. J-F
- Badges
- Science topic