[gmx-users] Doubt regarding nrexcl parameter in topology

[bipin singh]

Dear All,

I have a doubt regarding the definition of nrexcl parameter in topology of
a molecule (Gromos force field)


As mebtioned in the Gromacs manual, nrexcl = 3 stands for excluding
non-bonded interactions between atoms that are no further than 3 bonds
away, so does it mean that:


(i) Exclude the 1-2 and 1-3 pairs and but not the 1-4 pair.

 OR

(ii) Exclude the 1-2, 1-3 and the 1-4 pairs.


Thanks and Regards
Bipin