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 Mon Mar 02 2015 - 14:30:03 PST
