[Chimera-users] chimera minimize script

[Eric Pettersen]

Hi Tatsiana,
	Residue 33 in chain K (an ASN) in your structure is missing the side chain.  Since the first thing you do in your script is add hydrogens, Chimera adds two hydrogens to the carbon alpha of that residue.  Since those hydrogens have no corresponding molecular mechanics parameters in the Amber database, the minimization didn’t work.
	You should not addh/addcharge in your script and instead run DockPrep.  See this dock-fans posting for how to do that:   [Dock-fans] dock prep in batch mode? <http://mailman.docking.org/pipermail/dock-fans/2007-May/001043.html>  That posting talks about adding keyword arguments you want to the prep() call.  If you want to use Gasteiger charges, add “method=‘gasteiger’” to the call.

—Eric

	Eric Pettersen
	UCSF Computer Graphics Lab


> On Aug 8, 2016, at 10:06 AM, Bylund, Tatsiana (NIH/NIAID) [F] <tatsiana.bylund at nih.gov> wrote:
> 
> Dear all,
> 
> I need to minimize a lot of protein complexes and am trying to do it with a script. 
> I have a protein complex structure without Hydrogens, but when they are added in Chimera, it outputs error
> 
> Non-standard atom names:
> 
> ASN HA2 (:33.K at HA2)
> 
> ASN HA3 (:33.K at HA3)
> 
> Total charge for #0: 32.039
> 
> Total charge for #0: 32.039
> 
> The following residues had non-integral charges:
> 
> :33.K 0.039
> 
> Correct charges are unknown for 2 non-standard atom names in otherwise standard residues
> 
> Charges of 0.0 were assigned to the unknown atoms
> 
> 1 model(s) had non-integral total charge
> Details in reply log
> 
> Dock prep finished
> 
> Error while processing chimera_mini.py:
> No MMTK name for atom "HA3" in standard residue "ASN"
> 
> 
> When I delete residue K 33 (which DOES NOT have H in pub file) chimera runs minimization.
> 
> Would you have any suggestions?
> 
> Thank you!
> 
> Kind regards,
> Tatsiana
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