[gmx-users] The meaning of rlist, rvdm and rcolumn

[Li Dawei]

Hi, Dear Anton:


<<No. Forces for distances up to rvdw and rcoul are evaluated each
nstlist steps, and these forces are used till the next <<update (nstlist
steps later). Forces for distanes < rlist are evaluated each step.

If I am right, the neighbor list stored all pairs with the distance less
than rvdm or rcoul. However, in each step, only pairs whose distances
are less than rlist will be re-calculated. This is the so called
twin-cutoff method.

<<I wouldn't be surprized if the manual and the code for shift
disagree... IIRC, this has been discussed before on the <<list, have you
searched for this?

So in v3.2, this has been solved. And now the rlist is actually the
neighbor list search cutoff, means rlist=rvdm+shell, rcdm and rcoul are
the real cut-off. This is the common method that MD simulation use.

Thanks.

Li Dawei