[gmx-users] B-Splines

[Lianqing Zheng]

Thanks, Erik! I'm reading that paper. However, it seems that the codes
didn't directly use the recursive definition of Cardinal B-Splines to
evaluate them. Actually, I tried this way in my own SPME code and found it
was very time-consuming due to the recursions. Instead, the Gromacs and
Darden codes are very efficient to get M_n(u-j). What mathematics is
behind this efficient evaluation of B-Splines?

Hope you can understand my question. :) Thanks!

Lianqing


On Thu, 27 Mar 2003, Erik Lindahl wrote:

>
>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
>
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