[gmx-developers] pdb2gmx default water model

[Thomas Piggot]

Sure, but I am just concerned that if there is a forcefield dependant 
default then people will assume that this is the best choice for their 
forcefield no matter what, without looking into an appropriate choice 
further.

Tom

Shirts, Michael (mrs5pt) wrote:
>> 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
> 

-- 
Dr Thomas Piggot
University of Southampton, UK.