[gmx-users] cutoffs

[Michael Shirts]

So, my understanding is, if I'm simulation a thre-point water, I put rlist =
rvdw = rcoulomb = 0.8, and nstlist = 1, then the coulombic interation will
only be calculated if the center of masses are within 0.9 nm of each other.

Is there some way to adjust this so that the O-O distance is the cutoff
distance used?  I am planning on using PME for my later research, but I want
to try to make sure I can replicate some old data, and the original TIP papers
used an O-O cutoff.   I've tried it with the COM-COM distance, and the
densities are off of the original results.

Cheers,
Michael