[gmx-users] Exclusions in TIP4P

[Ignacio Fernández Galván]

Hi all,

In the OPLS-AA tip4p.itp file I see:

  [ moleculetype ]
  ; molname       nrexcl
  SOL             2

and

  [ exclusions ]
  1       2       3       4
  2       1       3       4
  3       1       2       4
  4       1       2       3

If bonded interactions are included (FLEXIBLE defined), interactions between atoms 1, 2, 3 are already excluded, right?

And is it needed to have both the n-m and m-n exclusions listed? Wouldn't it be the same with this?:

  [ exclusions ]
  1       2       3       4
  2       3       4
  3       4

Thanks,
Ignacio