[gmx-users] B-Splines

[Erik Lindahl]

On Thursday, Mar 27, 2003, at 17:15 US/Pacific, Lianqing Zheng wrote:

> Dear Gromacs pals:
>
> Do you know any reference regarding the algorithm of making B-Splines  
> for
> charge grid Q in SPME? I checked the C codes in Gromacs and Fortran  
> codes
> from T. Darden, however still couldn't understand why they were  
> programed
> like that.

Sure - it's even added automatically to your md.log file when you run  
PME :-)

Have a look at Essman et al., JCP 103, 8577-8592 (1995).

Cheers,

Erik

------------------------------------------------------------------------ 
-----
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