[gmx-users] Periodic Boundaries and cut off

Joanne Hanna J.F.Hanna at warwick.ac.uk
Thu Jul 14 14:57:59 CEST 2005

Dear All

Just to confirm, from the manual it says that the length of each box vector must exceed the length of the macromolecule in the direction of that edge plus two times the cut off radius Rc.

Does this mean that if my system size is 6.556 7.520 6.326
and my cutoff:
; cut-off lengths        =
rvdw-switch              = 0
rvdw                     = 1.0

than my box must be at least 9.52 in the y direction?


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