[gmx-users] nrexcl=3: ambiguous?

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Mon Feb 19 06:34:24 CET 2018

Dear Users,

As mentioned in the manual, *nrexcl = 3* means "*excluding non-bonded
interactions between atoms that are no further than 3 bonds away*". This
means, as I understand, 1-4 interactions are also excluded.

However, after simulation when "gmx energy" is used, it gives output for
1-4 interactions. How is this possible?

Any help/suggestion is appreciated.

Thanks & regards,

*Saumyak Mukherjee*

Senior Research Fellow,
Prof. Biman Bagchi's Lab,
Solid State and Structural Chemistry Unit,
Indian Institute of Science,
Bangalore - 560012,
Karnataka, India.

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