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! regards, 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 > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
