[gmx-users] [pairs] vs [exclusions]

Peter Kroon p.c.kroon at rug.nl
Wed Jul 13 10:46:33 CEST 2016


Dear list,

I a have a short question on topologies, and the manual is somewhat unclear.
If I have a topology which defines both an exclusion between an atom
pair and a specific interaction between them using the [pairs] directive
(function type 2), will they then have a non-bonded interaction, or not?

Thanks in advance,
Peter Kroon

PS.
short example topology:

[ moleculetype ]
my_molecule 1

[ atoms ]
...

[ pairs ]
1   4   2   .....

[ exclusions ]
1   4

[ bonds ]
no bond between 1 and 4

...



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