[phenixbb] rotamers

Ed Pozharski epozh001 at umaryland.edu
Thu Mar 24 08:31:15 PDT 2011

On Thu, 2011-03-24 at 15:04 +0000, Phil Evans wrote:
> One catch with truncating side chains is that if you calculate
> electrostatic surfaces (for what they are worth) then you will
> probably lose some charges (I believe)

True.  But it is also true that for electrostatic potentials to be
meaningful one has to carefully define protonation states.  Thus model
inspection is necessary anyway.  Also, it is possible that at least some
programs will use occupancy when calculating electrostatic potentials,
and thus zero occupancy will have the same effect.

Maybe the burden of using a corrected model should be on programs that
calculate electrostatic maps, or on their users.  Otherwise a
crystallographer is forced to come up with model that is partially



"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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