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ÓÐûÓдóÉñ»áperlÓïÑÔ£¬ perl³ÌÐò£º sub DivideAndConquer { my ($doc, $Forcite) = @_; # Single point energy to generate new charge groups $Forcite->Energy->Run($doc, [ *********** ÕâÐгö´íÁË AssignForcefieldTypes => "Yes", ChargeAssignment => "Forcefield assigned", AssignChargeGroups => "Yes", ChargeGroupAssignmentMethod => "Divide-and-conquer", "3DPeriodicElectrostaticSummationMethod" => "Group based", "2DPeriodicElectrostaticSummationMethod" => "Group based", "NonPeriodicElectrostaticSummationMethod" => "Group based", WriteLevel => "Silent" ]); ±¨´í£º Automatic charge group calculation failed. Atom does not belong to bond in Forcite.Energy (function/property "Run" ) at -e line 1939. ÕâÊÇʲôÇé¿ö£¬Çë´óÉñ½â´ð£¬¹òл [ Last edited by jjdg on 2018-1-26 at 01:36 ] |
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jjdg: ½ð±Ò+1, ¸Ðл²ÎÓë 2018-01-27 22:45:18
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