[gmx-users] question about Gromacs and Spectroscopy

Baofu Qiao qiaobf at gmail.com
Wed Jun 30 12:57:22 CEST 2010

Hi Justin,

Thanks for your reply! And sorry for the vague question due to my little
knowledge on the spectroscopy.

What I want to reproduce is wavenumber of C-H vibrations in alkyl
chains. In NMR experiments, such wavenumber is measured to be 2000-3000
cm-1, namely in the middle region of infra red. I wonder whether I can
reproduce it or not?

I hope this is bit of clearer! Thanks a lot!

Baofu Qiao

Justin A. Lemkul wrote:
> Baofu Qiao wrote:
>> Hi all,
>> I want to reproduce some experimental data on Spectroscopy using
>> Gromacs. I want to know is it possible? If yes, how to do that? Is there
>> any tutorial related to that?
>> Any help is appreciate!
> Your question is too vague to get much useful advice.  The term
> "spectroscopy" can refer to a large number of techniques.  I am
> unaware of any tutorial related to any spectroscopic technique,
> however, but you might get some useful advice if you ask a more
> specific question (i.e., what you're actually trying to do).
> -Justin
>> regards,
>> Baofu Qiao

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