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


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