[gmx-users] normal mode analysis for high frequency vibrations

abhijit Kayal abhijitchemiitd at gmail.com
Fri Jan 17 06:13:02 CET 2014

can you give me more details? Is there any negative frequency you have

On Fri, Jan 17, 2014 at 7:56 AM, Hao Ren <renh.cn at gmail.com> wrote:

> Hi all,
> I am trying to do vibrational analysis for some high frequency modes in
> peptides (using force field method), such as the N-H stretching, C=O
> stretching, N-H bending, etc.
> However, I got some unreasonable large frequencies, 6,000-250,000
> wavenumbers, which are obviously not correct.
> Does anyone has experience on this issue? I just wanna know whether force
> filed can predict such kind of vibrations with frequencies usually in the
> range 1,000~3,000 wavenumbers.
> I appreciate any help and suggestions,
> Best Regards,
> Hao
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Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur

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