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PostPosted: Fri Mar 06, 2015 10:12 am 
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Joined: Wed Jun 23, 2010 10:25 am
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Dear all,

When I add hydrogen atoms (polar only) to
my metallo-protein (including water molecules around metals),
unfortunately, only one hydrogen atom is added
to each of the water oxygen atoms coordinated
to the metals. It is like the program considered
HO- coordinated to the metals (but it is not the case here).

Using the option "with bond order" does not work either.

Is it possible to tell ADT to add two hydrogens
to each of these coordinated oxygen atoms ?

Thanks in advance.
Rick.


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PostPosted: Fri Mar 06, 2015 5:27 pm 
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Joined: Sun Jun 21, 2009 11:37 pm
Posts: 163
Unfortunately, ADT is NOT able to add 2 hydrogens to these oxygen atoms.

However, there is a new resource on the AutoDock website that may possibly be helpful:
http://autodock.scripps.edu/resources/a ... forcefield


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