[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

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

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

Re: [gmx-users] question about Gromacs and Spectroscopy

- Original Message - From: Baofu Qiao qia...@gmail.com 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 gmx-users@gromacs.org Hi Justin, Thanks for your reply! And sorry