[gmx-users] Re: water dimer is gas phase

[Vitaly Chaban]

Very good.

Have you take a moment to define the box in the GRO file?


-- 
Dr. Vitaly V. Chaban, Department of Chemistry
University of Rochester, Rochester, New York 14627-0216




On Thu, May 19, 2011 at 4:05 PM, Nilesh Dhumal <ndhumal at andrew.cmu.edu> wrote:
> if I set pbc=xyz in energy minimization mdp file  then I get following error
>
> ERROR: can only have neighborlist cut-off zero (=infinite)
> with coulombtype = Cut-off or coulombtype = User and simple neighborsearch
> without periodic boundary conditions (pbc = no) and
> rcoulomb and rvdw set to zero
>
> ERROR: One of the box lengths is smaller than twice the cut-off length.
> Increase the box size or decrease rlist.
>
>
> Nilesh