[gmx-users] Re: What is the purpose of the [ pairs ] section?
jalemkul at vt.edu
Mon Dec 10 21:36:25 CET 2012
On 12/10/12 3:27 PM, Andrew DeYoung wrote:
> Hi again,
> 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
They are calculated like any other nonbonded interaction in the system.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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