[gmx-developers] nrexcl definition
Paul Whitford
pwhitfor at ctbp.ucsd.edu
Thu Jan 31 08:09:40 CET 2008
In the cvs version, did the definition of nrexcl change? I am using a
homemade potential and I have always used nrexcl=3 (with gromacs 3.3.2). If
I use this same definition with the cvs version, I get errors saying
A list of missing interactions:
n831(0): LJ-14 of 15302 missing 10680
n831(0):
The first 10 missing interactions, except for exclusions:
n831(0): LJ-14 atomsn831(0): 2059n831(0): 234n831(0):
When I change nrexcl to 4, the messages go away(I want there to be no LJ-14
interactions, which this seems to do). I think the definition of nrexcl
changed somewhere, but I haven't seen documentation of it.
Was there a change, or does it look like I'm doing something incorrectly?
thanks
-Paul
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