not at all---I'm very secure with my inner self (i've already made my
$billions from pme)----
I would add that if force fields eventually get away from
atomic point charges, that is if it turns out to be necessary to include
more "features" of the electron density, that all list based approaches
scale quadratically in the number of such features, whereas the reciprocal
pme or multigrid methods scale linearly. so for example with amoeba the
idea is to use a quite small direct space cutoff and do most of it in
reciprocal space. The most efficient coulomb solvers in quantum codes now
use a mix of pme type reciprocal evaluation with a tree code for the
skinniest gaussians.
td
On Fri, 15 Apr 2005, Thomas E. Cheatham, III wrote:
>
>> right now for free energy perturbation (icfe=1), but that is a high
>> priority of mine, since that will be key in further testing the
extent
>> to which this idea can replace PME. Some other combinations of
parameters
> ^^^^^^^^^^^
>
> I think you might have just given Tom Darden a heart-attack :-)
>
Received on Wed Apr 05 2006 - 23:49:58 PDT
