[gmx-users] md after digging a hole in the membrane

Erik Lindahl lindahl at stanford.edu
Mon Apr 21 19:10:01 CEST 2003

On Monday, Apr 21, 2003, at 07:41 US/Pacific, Jason DeJoannis wrote:

> Erik,
>  While you are on the subject of PME accuracy
> formulas, what about eqn 32 of Petersen, JCP, 103,
> 3668, 1995? I have not seen much use of this
> in the literature. I have used accuracy formulas
> for Ewald and P3M myself and they are quite convenient.

It's a nice paper, but the problem is that it was done for the original  
PME method, and not the smooth PME that everybody uses :-)
Smooth PME uses cardinal B-spline instead of lagrangian interpolation,  
and the forces are derived by using the differentiation properties of  
the B-splines.  I would expect that the general error behavior is  
similar, but probably not the actual numbers (and forces are most  
important for us at least).



> ----------------------------------------------------------------------- 
> ------
Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
Tel. 650-7250754    Fax. 650-7238464

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