Hi Tim,
that does not work for phenix, not sure about Buster/TNT; refmac behavior is
different. In phenix, which uses a riding model as well, but defines explicit
hydrogens, one has to be very conscientious to add hydrogens back after
mutating or adding residues. In part this is a phenix issue as well, but all in
all I do have to side with Oliver on this one. Coot is not very well adapted to
a handle explicit hydrogens and could benefit from improvement in that regard.
Cheers,
Carsten
-----Original Message-----
From: Mailing list for users of COOT Crystallographic Software
[mailto:COOT@JISCMAIL.AC.UK] On Behalf Of Tim Gruene
Sent: Wednesday, May 27, 2015 12:16 PM
To: COOT@JISCMAIL.AC.UK
Subject: Re: [COOT] Dragged refinement fails with riding hydrogens
Hi Oliver,
unless these are neutron data, you could simply remove the hydrogen atoms from
the model before model building. They would be regenerated on the next round of
refinement. At least this is the philosophy of some refinement programs.
Cheers,
Tim
On Wed, May 27, 2015 at 04:16:38PM +0100, Oliver Clarke wrote:
> Hi all, dragged refinement doesn't seem to work for structures with riding
> hydrogens - see linked screen recording showing dragged refinement of the
> same structure with and without hydrogens.
>
> https://www.dropbox.com/s/15xs8ylhrx98ljk/dragged_refinement_H_bug.mov
> ?dl=0
>
> Would it be possible to alter this behaviour at some point such that
> hydrogens remain firmly attached during dragging, to remedy this?
>
> In the past I have got around this by just doing real space corrections in
> the absence of any hydrogens and adding them back in before every cycle of
> reciprocal space refinement, but this does not seem like the optimal way to
> be doing things.
>
> Cheers,
> Oliver.
>
--
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
phone: +49 (0)551 39 22149
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