deleting hydrogens

Jack Tanner TANNER at BRAGG1.BCHS.UH.EDU
Fri Sep 20 11:56:38 EST 1996


The main reason I turn off electrostatics and delete hydrogens 
during refinemnt is to reduce force field bias in the calculation 
of hydrogen bonds and salt links of the refined structure.  

Of course, to calculate hbonds you have to add hydrogens to the
refined structure.  I find that I get a different set of hbonds
when hydrogens are included in refinement as opposed to adding 
them after refinement.

Jack Tanner



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