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?
Mark
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