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

Vitaly Chaban vvchaban at gmail.com
Thu May 19 22:33:06 CEST 2011

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

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