The frequencies are at the end of the .out file, after the minimization
info.
Regards,
R.
2013/4/3 Rasha Alqus <rasha.alqus.manchester.ac.uk>
> How do i obtain the vibrational frequancy from these results
>
> ________________________________________
> From: Deák Robert [kokumetto.gmail.com]
> Sent: 03 April 2013 13:44
> To: AMBER Mailing List
> Subject: Re: [AMBER] vecs file
>
> 1080 means: you have 360 atoms in the analyzed system, so 1080 coordinates.
> After this number, the vecs file contains the components of the normal mode
> vectors, where each vector has 1080 coordinates.
> So after every 1080 numbers begins the next normal vector.
>
> Regards
>
>
> 2013/4/3 Rasha Alqus <rasha.alqus.manchester.ac.uk>
>
> > Dear AMBER USERS,
> >
> >
> >
> > what dose the columns in vecs file represents . I ran a nmode to
> > calculate the vibrational frequency.
> >
> > Regards
> >
> >
> >
> >
> >
> > this is apart of vecs file
> >
> >
> >
> > modes from NAB
> > 1080
> > 1.72151 -0.01058 0.03683 0.80188 -0.25366 -0.09737
> > 0.05862
> > 0.95776 -0.14852 0.09006 1.36019 -1.16153 0.65775
> > 1.91388
> > .
> >
> > .
> >
> > .
> >
> > .
> >
> > .
> >
> > .
> >
> >
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Wed Apr 03 2013 - 06:30:04 PDT
