[gmx-users] Re: Conversion of gromacs parameters to AMBER parameters

Mark Abraham mark.abraham at anu.edu.au
Wed Jul 4 11:09:12 CEST 2007

> Dear gmx users,
>                           Dear Mark thank you very much for your
> suggestion. I would like to do MD simulation at
> perticular pH.

This requires an implicit solvent model, which GROMACS doesn't do, and so
no force field for GROMACS is fit to work with an implicit solvent model
anywhere else either.

> I think that in AMBER it is
> possible but I have some problems regarding
> lipid bilayer parameters. Because of this I
> would like to convert gromacs lipid parameters
> to AMBER parameters. Is any formula to convert
> gromacs to amber parameters.
>                                   I am able to convert gromacs file format
> to AMBER file format. My question is
> conversion of parameters (force
> constant, phi values, bond lenths,
> dihedral parameters etc..)

You could do this, but it won't work and nobody will spend time helping
you to do it. Force fields are parameterized to reproduce some
experimental values under various conditions. You're proposing to change
those conditions radically. You need to find some lipid parameters
suitable for your problem conditions. I'd also suggest doing some more
background reading on molecular dynamics, since this is pretty basic


More information about the gromacs.org_gmx-users mailing list