[gmx-developers] pdb2gmx default water model

[Shirts, Michael (mrs5pt)]

> pdb2gmx currently has spc as the default water model.
> But now I have ported the Amber force fields to Gromacs, I don't want to
> add the spc model
> to Amber and spc is a bad model anyhow (although tip3p is even slightly
> worse).
> The question is what to do.
> I see two options:
> 1) make spc/e default, which is better than both spc and tip3p
> 2) make the default water model force field dependent, this requires
> an extension of one of the pdb2gmx input file formats and some coding in
> pdb2gmx
 
> What are your preferences or suggestions?

I'd vote for 2) -- make the default water model dependent on the force
field.  But is there an option 3, where the user is required to specify the
water model they want to use?


~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821