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Qmmm_maxiter
edoapra edited this page Jan 10, 2019
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2 revisions
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