[gmx-developers] pdb2gmx default water model

[Shirts, Michael (mrs5pt)]

> Because of these points I think having SCP/e as default with a clear
> message saying that the user should be warned that this may not be the
> best water model for their system would be the best way to handle this.

There are essentially no simulations performed with SPC/E with
CHARMM/AMBER/OPLS-AA, so at least having a ff dependent choice is pretty
much required if you want to make it user friendly.  SPC/E + AMBER =
reviewer rejection, most likely.  Using standard TIP3P with CHARMM is
frequently done, so that's not totally egregious, just not best practices.
The differences are not gigantic.

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