deleting hydrogens

Raman barani at deft.cc.purdue.edu
Fri Sep 20 15:33:10 EST 1996


 I have seen that ignoring hydrogens leads to higher R-factors
 and energy terms, particularly when solvent is used during the
 refinement. Not sure how much this weighs against computational
 efficiency. 

 But turning off charges on Asp etc has always been useful during 
 simulated annealing.

 Regards

 Raman




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