[gmx-users] SPC with amber?

[Rafael I. Silverman y de la Vega]

Ok, thanks, I may just do that


On Tue, Sep 24, 2013 at 2:42 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> The FF+water combinations still work the same way they did 3 years
> ago! :-) The important question is whether validation for the
> observables has occurred. (And no relevant problems were seen). If the
> paper does not support its decision to mix and match, go and ask them
> why it was reasonable!
>
> Mark
>
> On Tue, Sep 24, 2013 at 10:58 PM, Rafael I. Silverman y de la Vega
> <rsilverm at ucsc.edu> wrote:
> > Dear all,
> > I have been trying to evaluate a paper that used amber99 with SPC water
> to
> > simulate a protein. How would this affect the results, is it important? I
> > googled for a bit, all I found was:
> >  "Amber, charmm and OPLS-AA were developed with TIP3P, and that should be
> > the default. Except that charmm uses a TIP3P with lennard-Jones on the
> > waters, and that should probably be the default with charmm.
> >  >B.t.w., how transferable are water models between ff's? I've always
> been
> > thought that >they are actually non-transferable (or at least that is
>  what
> > I remember), making e.g. >Amber/SPCe a bad option, as would
>  gromos/tip4p.?
> >  Nobody really knows."
> >
> > from 2010, have things changed in 3 years, and forcefields work better
> with
> > water models not developed specifically for that ff?
> > Thanks
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