Commit 084ae3c6 authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed calls to OBC GBSA for AMOEBA GK calculations; exception is now thrown...

Removed calls to OBC GBSA for AMOEBA GK calculations; exception is now thrown if Grycuk algorithm is not specifed for calculating Born radii 
parent 3e4ffaff
...@@ -816,8 +816,7 @@ static void computeAmoebaMultipoleForce( AmoebaCudaData& data ) { ...@@ -816,8 +816,7 @@ static void computeAmoebaMultipoleForce( AmoebaCudaData& data ) {
kCalculateAmoebaGrycukBornRadii( gpu ); kCalculateAmoebaGrycukBornRadii( gpu );
kReduceGrycukGbsaBornSum( gpu ); kReduceGrycukGbsaBornSum( gpu );
} else { } else {
kCalculateObcGbsaBornSum(gpu->gpuContext); throw OpenMMException("AmoebaGeneralizedKirkwood: Born radii must be calcualted using the Grycuk algorithm." );
kReduceObcGbsaBornSum(gpu->gpuContext);
} }
} }
......
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