[gmx-developers] Re: water optimization?

[Erik Lindahl]

Hi,

>
> You are suggesting a seperate PME calculation for the decoupled  
> molecule only?
> Then you would include the interaction with all the periodic images,
> which can have a significant contribution in vacuum.
> In the coupled state one would also like to have all interactions,  
> but this
> is not possible in solution, so we use PME instead.
> Also PME for the decoupled molecule would be much more expensive  
> than calculating
> plain Coulomb interactions.
> I think explicit pairs is a much simpler solution.

Right - I'm certainly aware of the possible complications with  
including (or not) periodic interactions in the decoupled state, but  
that's more of a simulation methodology rather than a technical issue  
- if nothing else it should work fine with reaction-fields!

Cheers,

Erik

-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>     Backup address:  
<erik.lindahl at gmail.com>
Assistant Professor, Computational Structural Biology
Stockholm Bioinformatics Center, Stockholm University, SE 106 91  
Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214