[gmx-users] gen-pairs, nrexcl and [ pairs ] in itp files

Bogdan Costescu bcostescu at gmail.com
Mon May 12 13:09:42 CEST 2014

On Mon, May 12, 2014 at 12:49 PM, Hardy, Adam <ah259 at hw.ac.uk> wrote:
> If gen-pairs is set to yes, does it overwrite parameters given in the itp file? This way I would not have to go through and explicitly list the "normal" 1-4 interaction parameters in the itp file.

I have tried to explain how the exclusion mechanism works here:


Best is to build a toy system on which you can look up all
interactions with gmxdump.


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