[gmx-developers] rlist?

[Michael Shirts]

Hi, all-

I know that there has been some confusion among twin-range and single
range cutoff users for gromacs.  For single range, you want rlist to
be greater than rcoul and rvdw -- for twin range, rlist should be
shorter than rcoul and rvdw.Perhaps there should be two separate
numbers -- rlist-short and rlist (or rlist-long)?  This might clear up
some of the questions that get raised.  I know Erik Lindahl was
talking about this at some point, but I don't think that particularly
went anywhere. There are presumably other ways to handle this problem
as well that I'm not thinking of . . .

Best,
Michael Shirts
Research Fellow
Department of Chemistry
Columbia University