[gmx-developers] LJ interaction

[Mark Abraham]

Chenyue Xing wrote:
> Thank you David.
> But if I want to read the part that really computes the LJ interaction 
> between 2 atoms, which code should I look into?

Nonbonded interactions are computed group-wise in (normally) optimized 
assembly language routines that you can find in gmxlib/nonbonded and 
subdirectories. This is not for the faint of heart. You will have a much 
better chance at understanding the flow of the assembly routines, if you 
understand the flow of the functions in 
gmxlib/nonbonded/nb_kernel/nb_kernelxyz_c.c

Mark