Hello again,
I was wondering if anyone had any insight into the problem I'm having. I'm
trying to troubleshoot but am not making much progress.
Jordan
On Mon, Mar 2, 2015 at 5:01 PM, Jordan Graziadei <jgraziad.hamilton.edu>
wrote:
> Hello,
>
> I am simulating the trajectory of a ligand as it approaches a protein in a
> box of water over a period of 5 ns. The box has dimensions 137, 137, and
> 72. After repeating the simulation multiple times with different initial
> velocities for the ligand, the job terminates and the output file
> reads ERROR: max pairlist cutoff must be less than unit cell max sphere
> radius! This error has occurs anywhere from 2.5 ns to 4.7 ns into the
> simulation.
>
> I looked on the forum and found that this problem occurs when twice the
> cutoff plus skinnb is larger than the smallest box dimension. The cutoff
> for these simulations is 8. Additionally, I printed out the box dimensions
> at every frame and the smallest dimension never goes below 72. Knowing
> that, I don't understand why I am getting the error message.
>
> Thank you,
> Jordan
>
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Received on Fri Mar 06 2015 - 11:30:02 PST
