[gmx-users] Force Calculation

[Erik Lindahl]

Hi,


>
>> Where I've gotten is to: /src/gmxlib/nonbonded/nonbonded.c  which  
>> calls the machine specific kernels. I am more than willing to work  
>> through this myself, but can anybody point me to a good book/site  
>> that explains what is actually going on when Gromacs looks up  
>> these forces?
>
> Try reading src/gmxlib/nonbonded/nb_kernel/nb_kernel310_c.c This is  
> auto-generated code, so it isn't commented, but it illustrates the  
> table lookups in non-optimized code.

If you execute "./mknb -comments" in that directory you'll get plenty  
of comments in the kernel source files!

Cheers,

Erik