Re: [gmx-users] question about Gromacs and Spectroscopy
- Original Message - From: Baofu Qiao Date: Wednesday, June 30, 2010 20:57 Subject: Re: [gmx-users] question about Gromacs and Spectroscopy To: jalem...@vt.edu, Discussion list for GROMACS users > 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? So you'll need to calculate accurate force constants of molecular vibrations of meaningful conformations. MD might be good for getting to sample a useful set of conformations, but QM on the resulting conformations will give you better estimates of force constants. It sounds like you need to spend some time reading up on this stuff. Mark -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] question about Gromacs and Spectroscopy
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 listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] question about Gromacs and Spectroscopy
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 -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] question about Gromacs and Spectroscopy
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! regards, Baofu Qiao -- gmx-users mailing listgmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
