[gmx-users] Ewald/FEP

[Erik Lindahl]

On Friday, Mar 7, 2003, at 12:47 US/Pacific, <wnoon at rice.edu> wrote:

> I'm trying to do free energy perturbation using lattice summation and 
> have
> the following issues:
>
> 1) Could someone elaborate on this error message:
> You are using lattice sum electrostatics with free energy integration. 
> This
>   might give wrong results, since the lattice contribution to the free 
> energy
>   not calculated.
> Is this related to the Wigner self-enery or something else?
>

No; the current version of the PME reciprocal space routine does not 
include free energy or group-based evaluation at all. The reason for 
this is that it would be quite slow to do multiple FFTs.

We're working on a solution for that, though, since PME is getting more 
and more common.


Cheers,

Erik