Bizarre behavior in QMMM optimization


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The problem was in your amber.par file. The line referring to HX was shifted by one space to the right. The classical MD module unfortunately assumes a rigid format for all the files involved and it is VERY IMPORTANT to adhere to that.

Also I would recommend to specify cutoff distance in the MD block, which should less than half of your box size, e.g.


md
system amine_opt
cutoff 0.5 qmmm 0.5
end

Marat