----- Original Message ----- From: Baofu Qiao <[email protected]> Date: Wednesday, June 30, 2010 20:57 Subject: Re: [gmx-users] question about Gromacs and Spectroscopy To: [email protected], Discussion list for GROMACS users <[email protected]>
> 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
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