[gmx-developers] LJ interaction

Mark Abraham Mark.Abraham at anu.edu.au
Mon Aug 14 07:12:56 CEST 2006

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 


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