can you give me more details? Is there any negative frequency you have found?
On Fri, Jan 17, 2014 at 7:56 AM, Hao Ren <[email protected]> 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 > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Abhijit kayal Research Scholar Theoretical Chemistry IIT Kanpur -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
