[gmx-users] Re: What is the purpose of the [ pairs ] section?
adeyoung at andrew.cmu.edu
Mon Dec 10 21:27:45 CET 2012
I forgot to mention that in my system I always set nrexcl = 3 (while
explicitly specifying 1-4 interactions in [ pairs ], as I mentioned in my
last message). Does this mean that if gen-pairs = yes, then 1-5, 1-6, 1-7,
..., 1-Infinity nonbonded interactions will automatically be taken into
Thank you kindly!
Carnegie Mellon University
More information about the gromacs.org_gmx-users