modified on 4 October 2011 at 14:09 ••• 6,065 views

Qmmm maxiter

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maxiter  [maxiter1] [maxiter2] [maxiter3]

This directive controls maximum number of iterations for the optimizations of regions as defined by by regions directive. User is strongly encouraged to set this directive explicitly as the default value shown below may not be appropriate in all the cases:

     if(region.eq."qm") then
       maxiter = 20
     else if (region.eq."qmlink") then
       maxiter = 20
     else if (region.eq."mm") then
       maxiter = 100
     else if (region.eq."solvent") then
       maxiter = 100
     else
       maxiter = 50
     end if