[gmx-users] nrexcl=3

Mark Abraham Mark.Abraham at anu.edu.au
Fri May 6 07:24:06 CEST 2011

On 5/05/2011 7:41 PM, Gavin Melaugh wrote:
> Hi all
> A very quick question. From the manual the definition of nrexcl =3 is "
> excluding nonbonded interactions between atoms that are no further than
> 3 bonds away. In say butane does this means that atoms 1 and 4 do not
> interact, or I take it they interact according to the pair list.
> Gavin

Why not build an ethane with nrexcl =3 and 4 and see if mdrun -rerun 
shows an energy difference?


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