[gmx-developers] interaction potential(s) in the code

[Vitaly Chaban]

Hi,

If I want to implement the additional interaction potential, what
function should I start with to edit? Trying to modify "nb_generic.c"
file, my impression is that I miss something.

Is it true, that x[] and f[] in "nb_generic.c" just contain the
coordinates and forces in the order defined by topology? So if one
needs the X coordinate of the 4th atom in the system, it can be
reached by x[(4-1)*3+0] ? I mean these arrays are not affected by
neighborsearching, etc.


Thanks in advance.

-- 
Dr. Vitaly Chaban