Deviation too large for solvent


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7:41:47 PM PST - Tue, Nov 26th 2013
Thanks
Dear Tpirojsi,


Here I provide another way to solve the problem. The increase of cutoff from 0.9nm to 1.2nm in MD directives group, and also change bqzone from 9 to 12 in qmmm directive group may go through the simulation without error of deviation too large.

Best,

Jingbo