I think it is much complex. Gromos and amber have different function
forms. Maybe the help of "Amber port to Gromacs" will give your some
idea on how to handle dihedral potentials.
dawei
On Tue, May 6, 2008 at 3:23 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > >From GROMOS
> > IMPROPER DIHEDRAL
> > #define gi_1 0.0 167.42309
> > planar group 40
> >
> >
> > TO AMBER
> > IMPROPER
> > ca-ca-ca-ne 40.05 180.0 2.0
> >
> >
> > 167.42309kJ/mol=40.05 kcal/mol
> > Could anyone tell me if the two set of the force field parameters are the same?
>
> A side issue: the amber dihedral will be applied to all places
> where a ca is surrounded by ca,ca,ne. I'm not sure if the gromos
> improper is applied the same way.
>
> Bill
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Received on Wed May 07 2008 - 06:07:46 PDT
